5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide

C27H23ClN4O2S2 — CID 45155439

IUPAC5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O2S2/c1-17-6-8-20(9-7-17)25(33)31-32-26(34)24-23(36-22-12-10-21(28)11-13-22)15-29-27(30-24)35-16-19-5-3-4-18(2)14-19/h3-15H,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyWPDULYWOQJVYIF-UHFFFAOYSA-N
MW535.09 g/mol
LogP6.27
Rot. Bonds7

About 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide

5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide (PubChem CID 45155439) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
PubChem CID45155439
Molecular FormulaC27H23ClN4O2S2
Molecular Weight535.09 g/mol
Exact Mass534.10
IUPAC Name5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O2S2/c1-17-6-8-20(9-7-17)25(33)31-32-26(34)24-23(36-22-12-10-21(28)11-13-22)15-29-27(30-24)35-16-19-5-3-4-18(2)14-19/h3-15H,16H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyWPDULYWOQJVYIF-UHFFFAOYSA-N
XLogP6.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
5-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 39866151
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 45155370
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-chlorophenyl)sulfanyl-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 45155373
2-benzylsulfanyl-5-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 26821001
N-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 35578480
N-(3-hydroxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5-(4-methylphenyl)sulfanylpyrimidine-4-carboxamide
CID 39835285
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
5-chloro-N'-(4-methylbenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35342910
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835278

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide (CID 45155439) is 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide is Cc1ccc(C(=O)NNC(=O)c2nc(SCc3cccc(C)c3)ncc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide?
The InChIKey is WPDULYWOQJVYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c1-17-6-8-20(9-7-17)25(33)31-32-26(34)24-23(36-22-12-10-21(28)11-13-22)15-29-27(30-24)35-16-19-5-3-4-18(2)14-19/h3-15H,16H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide?
5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide has a molecular weight of 535.09 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-N'-(4-methylbenzoyl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbohydrazide is sourced from PubChem (CID 45155439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).