(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H16BrN3OS — CID 7290295

IUPAC(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)/t16-/m0/s1
InChIKeyPTCMKXRZKWPNTE-INIZCTEOSA-N
MW402.32 g/mol
LogP3.88
Rot. Bonds3

About (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7290295) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7290295
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)/t16-/m0/s1
InChIKeyPTCMKXRZKWPNTE-INIZCTEOSA-N
XLogP3.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.88
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

4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860411
4-(4-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2952461
(4S)-4-(4-bromophenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049712
6-methyl-N-(3-methylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853259
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
N-(4-bromophenyl)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3943247
(4S)-N-(3,4-difluorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798466
(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111451
(4R)-4-(4-bromophenyl)-N-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600970
4-(3-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878358
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7290295) is (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)NC(=S)N1.
What is the InChIKey of (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PTCMKXRZKWPNTE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)/t16-/m0/s1.
What are the key properties of (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7290295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).