2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

C19H17Cl2N3O2S — CID 46761537

IUPAC2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2S/c1-10-15(22-17(25)11-5-6-11)3-2-4-16(10)23-19(27)24-18(26)13-8-7-12(20)9-14(13)21/h2-4,7-9,11H,5-6H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyOOWXTPPNEKVJMI-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.78
Rot. Bonds4

About 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 46761537) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID46761537
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O2S/c1-10-15(22-17(25)11-5-6-11)3-2-4-16(10)23-19(27)24-18(26)13-8-7-12(20)9-14(13)21/h2-4,7-9,11H,5-6H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyOOWXTPPNEKVJMI-UHFFFAOYSA-N
XLogP4.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
2,4-dichloro-N-[(2,6-dimethylphenyl)carbamothioyl]benzamide
CID 1342825
2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761600
N-[3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761205
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
2,4-dichloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 2134804
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 4937958
N-(3-acetamido-2-methylphenyl)cyclopropanecarboxamide
CID 46761229
2,4-dichloro-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 1226903
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (CID 46761537) is 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is Cc1c(NC(=O)C2CC2)cccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is OOWXTPPNEKVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-10-15(22-17(25)11-5-6-11)3-2-4-16(10)23-19(27)24-18(26)13-8-7-12(20)9-14(13)21/h2-4,7-9,11H,5-6H2,1H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 422.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46761537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).