(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride

C38H57Cl3N10O2S2 — CID 157096774

About (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride

(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 157096774) has the molecular formula C38H57Cl3N10O2S2 and a molecular weight of 856.43 g/mol. Its IUPAC name is (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride
• PubChem CID: 157096774
• Molecular Formula: C38H57Cl3N10O2S2
• Molecular Weight: 856.43 g/mol
• Exact Mass: 854.32
• IUPAC Name: (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride
• SMILES: CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C[C@@H](C(N)=O)CC4)CC1.Cl.Cl.NC(=O)[C@H]1CCc2sc3ncnc(Cl)c3c2C1
• InChI: InChI=1S/C19H27N5OS.C11H10ClN3OS.C8H18N2.2ClH/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;12-9-8-6-3-5(10(13)16)1-2-7(6)17-11(8)15-4-14-9;1-10(2)8-5-3-7(9)4-6-8;;/h10-13H,3-9H2,1-2H3,(H2,20,25)(H,21,22,23);4-5H,1-3H2,(H2,13,16);7-8H,3-6,9H2,1-2H3;2*1H/t11-,12?,13?;5-;;;/m00.../s1
• InChIKey: ZRBGXTUKECCQKN-LBCSVOBGSA-N
• XLogP: 6.16
• TPSA: 182.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride?

The IUPAC name of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride (CID 157096774) is (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride.

What is the SMILES notation for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride?

The canonical SMILES for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride is CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C[C@@H](C(N)=O)CC4)CC1.Cl.Cl.NC(=O)[C@H]1CCc2sc3ncnc(Cl)c3c2C1.

What is the InChIKey of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride?

The InChIKey is ZRBGXTUKECCQKN-LBCSVOBGSA-N. The full InChI is InChI=1S/C19H27N5OS.C11H10ClN3OS.C8H18N2.2ClH/c1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;12-9-8-6-3-5(10(13)16)1-2-7(6)17-11(8)15-4-14-9;1-10(2)8-5-3-7(9)4-6-8;;/h10-13H,3-9H2,1-2H3,(H2,20,25)(H,21,22,23);4-5H,1-3H2,(H2,13,16);7-8H,3-6,9H2,1-2H3;2*1H/t11-,12?,13?;5-;;;/m00.../s1.

What are the key properties of (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride?

(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 856.43 g/mol, XLogP of 6.16, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;(6S)-4-[[4-(dimethylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 157096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).