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

C18H16BrN3OS — CID 2860411

IUPAC4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc(Br)c2)NC(=S)N1
InChIInChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-8-3-2-4-9-14)16(22-18(24)20-11)12-6-5-7-13(19)10-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)
InChIKeyBDAULXNCMYDDKG-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.88
Rot. Bonds3

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

4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2860411) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2860411
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccc(Br)c2)NC(=S)N1
InChIInChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-8-3-2-4-9-14)16(22-18(24)20-11)12-6-5-7-13(19)10-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)
InChIKeyBDAULXNCMYDDKG-UHFFFAOYSA-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)-N-(3,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16896405
(4R)-4-(3-bromophenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111451
(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
4-(3-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878358
(4S)-N-(4-bromophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7290295
(4R)-4-(3-iodophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1360447
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
(4S)-4-(3-bromophenyl)-N-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1330801
6-methyl-N-(3-methylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853259
N-benzyl-4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2971949
(4R)-6-methyl-N-phenyl-4-(3-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7276568

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2860411) is 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc(Br)c2)NC(=S)N1.
What is the InChIKey of 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is BDAULXNCMYDDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-11-15(17(23)21-14-8-3-2-4-9-14)16(22-18(24)20-11)12-6-5-7-13(19)10-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3-bromophenyl)-6-methyl-N-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 4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).