1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea

C21H27N5O3S — CID 11941296

About 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea

1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea (PubChem CID 11941296) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea.

Molecular Properties

• Compound Name: 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea
• PubChem CID: 11941296
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea
• SMILES: S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1
• InChI: InChI=1S/C21H27N5O3S/c30-21(23-13-5-2-1-3-6-13)26-16-12-29-18-15(11-28-19(16)18)25-20-22-9-8-14(24-20)17-7-4-10-27-17/h4,7-10,13,15-16,18-19H,1-3,5-6,11-12H2,(H,22,24,25)(H2,23,26,30)/t15-,16-,18+,19+/m0/s1
• InChIKey: CFLMIUUSPQVYSE-RNIPGJKVSA-N
• XLogP: 2.48
• TPSA: 93.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea?

The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea (CID 11941296) is 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea.

What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea?

The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea is S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1.

What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea?

The InChIKey is CFLMIUUSPQVYSE-RNIPGJKVSA-N. The full InChI is InChI=1S/C21H27N5O3S/c30-21(23-13-5-2-1-3-6-13)26-16-12-29-18-15(11-28-19(16)18)25-20-22-9-8-14(24-20)17-7-4-10-27-17/h4,7-10,13,15-16,18-19H,1-3,5-6,11-12H2,(H,22,24,25)(H2,23,26,30)/t15-,16-,18+,19+/m0/s1.

What are the key properties of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea?

1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea has a molecular weight of 429.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 11941296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).