4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C18H25N5OS — CID 78145610

IUPAC4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNC1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1
InChIInChI=1S/C18H25N5OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h9-12,20H,2-8H2,1H3,(H2,19,24)(H,21,22,23)
InChIKeyNMGWQSYJFBUKMT-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.22
Rot. Bonds4

About 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 78145610) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID78145610
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNC1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1
InChIInChI=1S/C18H25N5OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h9-12,20H,2-8H2,1H3,(H2,19,24)(H,21,22,23)
InChIKeyNMGWQSYJFBUKMT-UHFFFAOYSA-N
XLogP2.22
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 78145610) is 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CNC1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1.
What is the InChIKey of 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NMGWQSYJFBUKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-20-11-3-5-12(6-4-11)23-17-15-13-8-10(16(19)24)2-7-14(13)25-18(15)22-9-21-17/h9-12,20H,2-8H2,1H3,(H2,19,24)(H,21,22,23).
What are the key properties of 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 78145610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).