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

C18H15BrClN3OS — CID 1111451

IUPAC(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=S)N1
InChIInChI=1S/C18H15BrClN3OS/c1-10-15(17(24)22-14-7-5-13(20)6-8-14)16(23-18(25)21-10)11-3-2-4-12(19)9-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)/t16-/m1/s1
InChIKeyQDJUNSNTZOIWLQ-MRXNPFEDSA-N
MW436.76 g/mol
LogP4.53
Rot. Bonds3

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

(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1111451) has the molecular formula C18H15BrClN3OS and a molecular weight of 436.76 g/mol. Its IUPAC name is (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1111451
Molecular FormulaC18H15BrClN3OS
Molecular Weight436.76 g/mol
Exact Mass434.98
IUPAC Name(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=S)N1
InChIInChI=1S/C18H15BrClN3OS/c1-10-15(17(24)22-14-7-5-13(20)6-8-14)16(23-18(25)21-10)11-3-2-4-12(19)9-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)/t16-/m1/s1
InChIKeyQDJUNSNTZOIWLQ-MRXNPFEDSA-N
XLogP4.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.76
LogP ≤ 54.53
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
(4S)-4-(3-bromophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1330801
4-(3-bromophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896405
(4S)-4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111546
4-(3-bromophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866257
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4R)-4-(3-bromophenyl)-N-(5-chloro-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128013
N,4-bis(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3131735
4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860864
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
4-(3-chlorophenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879759
4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2951730

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1111451) is (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc(Br)c2)NC(=S)N1.
What is the InChIKey of (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QDJUNSNTZOIWLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrClN3OS/c1-10-15(17(24)22-14-7-5-13(20)6-8-14)16(23-18(25)21-10)11-3-2-4-12(19)9-11/h2-9,16H,1H3,(H,22,24)(H2,21,23,25)/t16-/m1/s1.
What are the key properties of (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 436.76 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1111451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).