1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea

C15H20N2O3S — CID 11867411

IUPAC1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H20N2O3S/c1-8-3-9(2)5-10(4-8)16-15(21)17-11-6-19-14-12(18)7-20-13(11)14/h3-5,11-14,18H,6-7H2,1-2H3,(H2,16,17,21)/t11-,12+,13+,14+/m0/s1
InChIKeyBHZJMQWOUZFGAU-REWJHTLYSA-N
MW308.40 g/mol
LogP1.12
Rot. Bonds2

About 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea

1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 11867411) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID11867411
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1
InChIInChI=1S/C15H20N2O3S/c1-8-3-9(2)5-10(4-8)16-15(21)17-11-6-19-14-12(18)7-20-13(11)14/h3-5,11-14,18H,6-7H2,1-2H3,(H2,16,17,21)/t11-,12+,13+,14+/m0/s1
InChIKeyBHZJMQWOUZFGAU-REWJHTLYSA-N
XLogP1.12
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea (CID 11867411) is 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)c1.
What is the InChIKey of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is BHZJMQWOUZFGAU-REWJHTLYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-8-3-9(2)5-10(4-8)16-15(21)17-11-6-19-14-12(18)7-20-13(11)14/h3-5,11-14,18H,6-7H2,1-2H3,(H2,16,17,21)/t11-,12+,13+,14+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 308.40 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 11867411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).