1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea

C20H28N2O5S — CID 10070034

IUPAC1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea
SMILESCC1(C)O[C@H]2[C@@H](O)[C@@H](NC(=S)NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C20H28N2O5S/c1-18(2)24-11-20(27-18)15(13(23)14-16(20)26-19(3,4)25-14)22-17(28)21-10-12-8-6-5-7-9-12/h5-9,13-16,23H,10-11H2,1-4H3,(H2,21,22,28)/t13-,14+,15-,16+,20+/m1/s1
InChIKeyCSRDKAQINPOMNX-YXTCSXCUSA-N
MW408.52 g/mol
LogP1.44
Rot. Bonds3

About 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea

1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea (PubChem CID 10070034) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea
PubChem CID10070034
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea
SMILESCC1(C)O[C@H]2[C@@H](O)[C@@H](NC(=S)NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C20H28N2O5S/c1-18(2)24-11-20(27-18)15(13(23)14-16(20)26-19(3,4)25-14)22-17(28)21-10-12-8-6-5-7-9-12/h5-9,13-16,23H,10-11H2,1-4H3,(H2,21,22,28)/t13-,14+,15-,16+,20+/m1/s1
InChIKeyCSRDKAQINPOMNX-YXTCSXCUSA-N
XLogP1.44
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 11777544
6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 73097236
(3aR,4S,6R,6aS)-6-(cyclohexatrienylmethylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 124031001
(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;(3aR,4S,6R,6aS)-6-(benzylamino)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;methane;molecular hydrogen
CID 160417602
(3'aS,4R,5'R,6'S,6'aS)-5'-(benzyliminomethylideneamino)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-6'-ol
CID 10044940
1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea
CID 10782504
1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea
CID 11089925
(3aR,4S,5S,6S,6aS)-5-(benzylamino)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 11404035
(3aR,4S,5R,6R,6aS)-5-(benzylamino)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 101140014

Frequently Asked Questions

What is the IUPAC name of 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea?
The IUPAC name of 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea (CID 10070034) is 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea.
What is the SMILES notation for 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea?
The canonical SMILES for 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea is CC1(C)O[C@H]2[C@@H](O)[C@@H](NC(=S)NCc3ccccc3)[C@@]3(COC(C)(C)O3)[C@H]2O1.
What is the InChIKey of 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea?
The InChIKey is CSRDKAQINPOMNX-YXTCSXCUSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-18(2)24-11-20(27-18)15(13(23)14-16(20)26-19(3,4)25-14)22-17(28)21-10-12-8-6-5-7-9-12/h5-9,13-16,23H,10-11H2,1-4H3,(H2,21,22,28)/t13-,14+,15-,16+,20+/m1/s1.
What are the key properties of 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea?
1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea has a molecular weight of 408.52 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aS,4R,5'R,6'S,6'aS)-6'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole]-5'-yl]-3-benzylthiourea is sourced from PubChem (CID 10070034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).