2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

C19H19ClN4O2S2 — CID 4635327

IUPAC2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C19H19ClN4O2S2/c1-3-16(25)23-18(27)21-12-5-7-13(8-6-12)22-19(28)24-17(26)14-9-4-11(2)10-15(14)20/h4-10H,3H2,1-2H3,(H2,21,23,25,27)(H2,22,24,26,28)
InChIKeyCCBJGNQAMNIFCZ-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (PubChem CID 4635327) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
PubChem CID4635327
Molecular FormulaC19H19ClN4O2S2
Molecular Weight434.97 g/mol
Exact Mass434.06
IUPAC Name2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)cc1
InChIInChI=1S/C19H19ClN4O2S2/c1-3-16(25)23-18(27)21-12-5-7-13(8-6-12)22-19(28)24-17(26)14-9-4-11(2)10-15(14)20/h4-10H,3H2,1-2H3,(H2,21,23,25,27)(H2,22,24,26,28)
InChIKeyCCBJGNQAMNIFCZ-UHFFFAOYSA-N
XLogP4.00
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3511089
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 4094580
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (CID 4635327) is 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is CCBJGNQAMNIFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c1-3-16(25)23-18(27)21-12-5-7-13(8-6-12)22-19(28)24-17(26)14-9-4-11(2)10-15(14)20/h4-10H,3H2,1-2H3,(H2,21,23,25,27)(H2,22,24,26,28).
What are the key properties of 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 434.97 g/mol, XLogP of 4.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4635327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).