1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea

C22H35N5O2S — CID 162879529

IUPAC1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C22H35N5O2S/c30-22(23-16-9-5-2-6-10-16)24-18-13-28-21-19(14-29-20(18)21)27-12-17(25-26-27)11-15-7-3-1-4-8-15/h12,15-16,18-21H,1-11,13-14H2,(H2,23,24,30)/t18-,19+,20-,21+/m0/s1
InChIKeyCBQVJGFATGHJLW-JSXRDJHFSA-N
MW433.62 g/mol
LogP2.90
Rot. Bonds5

About 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea

1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea (PubChem CID 162879529) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea
PubChem CID162879529
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC Name1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea
SMILESS=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C22H35N5O2S/c30-22(23-16-9-5-2-6-10-16)24-18-13-28-21-19(14-29-20(18)21)27-12-17(25-26-27)11-15-7-3-1-4-8-15/h12,15-16,18-21H,1-11,13-14H2,(H2,23,24,30)/t18-,19+,20-,21+/m0/s1
InChIKeyCBQVJGFATGHJLW-JSXRDJHFSA-N
XLogP2.90
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea (CID 162879529) is 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea is S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1.
What is the InChIKey of 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?
The InChIKey is CBQVJGFATGHJLW-JSXRDJHFSA-N. The full InChI is InChI=1S/C22H35N5O2S/c30-22(23-16-9-5-2-6-10-16)24-18-13-28-21-19(14-29-20(18)21)27-12-17(25-26-27)11-15-7-3-1-4-8-15/h12,15-16,18-21H,1-11,13-14H2,(H2,23,24,30)/t18-,19+,20-,21+/m0/s1.
What are the key properties of 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?
1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea has a molecular weight of 433.62 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6R,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 162879529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).