1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea

C12H15Cl2N3OS — CID 40648193

IUPAC1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-2-3-6-15-12(19)17-16-11(18)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyPLUTYALFCHNJTK-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.90
Rot. Bonds4

About 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea

1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea (PubChem CID 40648193) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
PubChem CID40648193
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2N3OS/c1-2-3-6-15-12(19)17-16-11(18)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyPLUTYALFCHNJTK-UHFFFAOYSA-N
XLogP2.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
CID 9093252
2,4-dichloro-N-nonylbenzamide
CID 3596264
N-[2-[[2-(butylamino)-2-oxoethyl]amino]-2-oxoethyl]-2,4-dichlorobenzamide
CID 36930188
N-[2-(butylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 17256470
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
1-[[4-chloro-2-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-pentylthiourea
CID 9093295
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
N-[(2,4-dichlorobenzoyl)amino]carbamodithioate
CID 135747047
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
CID 4937082
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea (CID 40648193) is 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea?
The InChIKey is PLUTYALFCHNJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-2-3-6-15-12(19)17-16-11(18)9-5-4-8(13)7-10(9)14/h4-5,7H,2-3,6H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea?
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea has a molecular weight of 320.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea is sourced from PubChem (CID 40648193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).