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

C17H15Cl2N3O2S — CID 3505238

IUPAC2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c18-12-7-8-13(14(19)10-12)16(24)20-17(25)22-21-15(23)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,21,23)(H2,20,22,24,25)
InChIKeyDTCMDKXDPQHQGC-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.26
Rot. Bonds4

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

2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide (PubChem CID 3505238) has the molecular formula C17H15Cl2N3O2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
PubChem CID3505238
Molecular FormulaC17H15Cl2N3O2S
Molecular Weight396.30 g/mol
Exact Mass395.03
IUPAC Name2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
SMILESO=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2S/c18-12-7-8-13(14(19)10-12)16(24)20-17(25)22-21-15(23)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,21,23)(H2,20,22,24,25)
InChIKeyDTCMDKXDPQHQGC-UHFFFAOYSA-N
XLogP3.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2,4-dichloro-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 2396916
4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxo-N-phenylbutanamide
CID 3140696
2,4-dichloro-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3509342

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide (CID 3505238) is 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide is O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The InChIKey is DTCMDKXDPQHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S/c18-12-7-8-13(14(19)10-12)16(24)20-17(25)22-21-15(23)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,21,23)(H2,20,22,24,25).
What are the key properties of 2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide has a molecular weight of 396.30 g/mol, XLogP of 3.26, 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-phenylpropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3505238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).