4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H27N3OS — CID 142163498

IUPAC4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC(C)Cc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-18(2)17-19-13-15-21(16-14-19)25-23(26(31)28-22-11-7-4-8-12-22)24(29-27(32)30-25)20-9-5-3-6-10-20/h3-16,18,25H,17H2,1-2H3,(H,28,31)(H2,29,30,32)
InChIKeyGHFWDWJWOSVRFB-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.45
Rot. Bonds6

About 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 142163498) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID142163498
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC(C)Cc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-18(2)17-19-13-15-21(16-14-19)25-23(26(31)28-22-11-7-4-8-12-22)24(29-27(32)30-25)20-9-5-3-6-10-20/h3-16,18,25H,17H2,1-2H3,(H,28,31)(H2,29,30,32)
InChIKeyGHFWDWJWOSVRFB-UHFFFAOYSA-N
XLogP5.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1315593
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
(4S)-4-(4-methyl-3-nitrophenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2193421
methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 5215973
4-(4-ethylphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46802525
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
6-methyl-4-(4-pentoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3729149
(4R)-6-methyl-N-phenyl-4-(3-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7276568
1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 142163498) is 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC(C)Cc1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is GHFWDWJWOSVRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-18(2)17-19-13-15-21(16-14-19)25-23(26(31)28-22-11-7-4-8-12-22)24(29-27(32)30-25)20-9-5-3-6-10-20/h3-16,18,25H,17H2,1-2H3,(H,28,31)(H2,29,30,32).
What are the key properties of 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 142163498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).