(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide

C22H26N4OS — CID 2339381

IUPAC(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N(C)C(=S)N1C
InChIInChI=1S/C22H26N4OS/c1-15-19(21(27)23-17-9-7-6-8-10-17)20(26(5)22(28)25(15)4)16-11-13-18(14-12-16)24(2)3/h6-14,20H,1-5H3,(H,23,27)/t20-/m0/s1
InChIKeyXFAMQHBWXYZACH-FQEVSTJZSA-N
MW394.54 g/mol
LogP3.87
Rot. Bonds4

About (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide

(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide (PubChem CID 2339381) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
PubChem CID2339381
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N(C)C(=S)N1C
InChIInChI=1S/C22H26N4OS/c1-15-19(21(27)23-17-9-7-6-8-10-17)20(26(5)22(28)25(15)4)16-11-13-18(14-12-16)24(2)3/h6-14,20H,1-5H3,(H,23,27)/t20-/m0/s1
InChIKeyXFAMQHBWXYZACH-FQEVSTJZSA-N
XLogP3.87
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
CID 2396466
(4S)-N-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2077863
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
methyl 4-(4-chlorophenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 139237803
4-[4-(dimethylamino)phenyl]-5-hydroxy-2-methyl-N-phenyl-1,4-dihydroquinoline-3-carboxamide
CID 139228045
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124949
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889
(2R)-2-[4-(dimethylamino)phenyl]-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 35527030
5-N-[[4-(dimethylamino)phenyl]methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353997
N-[4-(dimethylamino)phenyl]-2-ethylsulfanylbenzamide
CID 4631711
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111525

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide (CID 2339381) is (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)N(C)C(=S)N1C.
What is the InChIKey of (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
The InChIKey is XFAMQHBWXYZACH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-19(21(27)23-17-9-7-6-8-10-17)20(26(5)22(28)25(15)4)16-11-13-18(14-12-16)24(2)3/h6-14,20H,1-5H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide?
(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).