[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea

C13H21N3O5S — CID 10958503

IUPAC[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N/NC(N)=S)O1
InChIInChI=1S/C13H21N3O5S/c1-12(2)17-5-6(19-12)8-7(15-16-11(14)22)9-10(18-8)21-13(3,4)20-9/h6,8-10H,5H2,1-4H3,(H3,14,16,22)/b15-7+/t6?,8-,9-,10-/m1/s1
InChIKeyFBZOQMUYGPFOIV-INKCSHAGSA-N
MW331.39 g/mol
LogP0.20
Rot. Bonds2

About [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea

[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea (PubChem CID 10958503) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
PubChem CID10958503
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N/NC(N)=S)O1
InChIInChI=1S/C13H21N3O5S/c1-12(2)17-5-6(19-12)8-7(15-16-11(14)22)9-10(18-8)21-13(3,4)20-9/h6,8-10H,5H2,1-4H3,(H3,14,16,22)/b15-7+/t6?,8-,9-,10-/m1/s1
InChIKeyFBZOQMUYGPFOIV-INKCSHAGSA-N
XLogP0.20
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]-4-bromobenzamide
CID 44521349
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde
CID 71531297
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N',6-dihydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990445
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-N'-hydroxy-6-[hydroxy(methyl)amino]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboximidamide
CID 50990444
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
[(3aR,5S,6R,6aR)-6-amino-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methanol
CID 134975146
N-[(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hydroxylamine
CID 135083022
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea (CID 10958503) is [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=N/NC(N)=S)O1.
What is the InChIKey of [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea?
The InChIKey is FBZOQMUYGPFOIV-INKCSHAGSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-12(2)17-5-6(19-12)8-7(15-16-11(14)22)9-10(18-8)21-13(3,4)20-9/h6,8-10H,5H2,1-4H3,(H3,14,16,22)/b15-7+/t6?,8-,9-,10-/m1/s1.
What are the key properties of [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea?
[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea has a molecular weight of 331.39 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea is sourced from PubChem (CID 10958503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).