1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea

C21H24N4OS2 — CID 8742078

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
SMILESCc1sc2ncn(NC(=S)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-13-8-6-7-11-16(13)23-21(27)24-25-12-22-19-18(20(25)26)17(14(2)28-19)15-9-4-3-5-10-15/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,23,24,27)/t13-,16-/m0/s1
InChIKeySAAVVLXRSJRIKB-BBRMVZONSA-N
MW412.58 g/mol
LogP4.43
Rot. Bonds3

About 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea (PubChem CID 8742078) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
PubChem CID8742078
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
SMILESCc1sc2ncn(NC(=S)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H24N4OS2/c1-13-8-6-7-11-16(13)23-21(27)24-25-12-22-19-18(20(25)26)17(14(2)28-19)15-9-4-3-5-10-15/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,23,24,27)/t13-,16-/m0/s1
InChIKeySAAVVLXRSJRIKB-BBRMVZONSA-N
XLogP4.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea
CID 8742011
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-(4-phenylphenoxy)propanamide
CID 56501012
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 55338389
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-4-(2-oxopiperidin-1-yl)benzamide
CID 55436927
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55338159
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 55370221
6-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456771
5-bromo-2-fluoro-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)benzamide
CID 55338348
2-[4-[2-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethoxy]phenyl]acetamide
CID 56501274
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-3-(propanoylamino)benzamide
CID 56500875
N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55338227
3-(4-fluorophenyl)-N-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-2-methylsulfanylimidazole-4-carboxamide
CID 55338183

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea (CID 8742078) is 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea is Cc1sc2ncn(NC(=S)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
The InChIKey is SAAVVLXRSJRIKB-BBRMVZONSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-13-8-6-7-11-16(13)23-21(27)24-25-12-22-19-18(20(25)26)17(14(2)28-19)15-9-4-3-5-10-15/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H2,23,24,27)/t13-,16-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea has a molecular weight of 412.58 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)thiourea is sourced from PubChem (CID 8742078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).