1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea

C16H15Cl2N3O3S — CID 4535259

IUPAC1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C16H15Cl2N3O3S/c1-23-11-6-10(7-12(8-11)24-2)19-16(25)21-20-15(22)9-3-4-13(17)14(18)5-9/h3-8H,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyPCNRZYQWCZNTGB-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.64
Rot. Bonds4

About 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea

1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea (PubChem CID 4535259) has the molecular formula C16H15Cl2N3O3S and a molecular weight of 400.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea
PubChem CID4535259
Molecular FormulaC16H15Cl2N3O3S
Molecular Weight400.29 g/mol
Exact Mass399.02
IUPAC Name1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1
InChIInChI=1S/C16H15Cl2N3O3S/c1-23-11-6-10(7-12(8-11)24-2)19-16(25)21-20-15(22)9-3-4-13(17)14(18)5-9/h3-8H,1-2H3,(H,20,22)(H2,19,21,25)
InChIKeyPCNRZYQWCZNTGB-UHFFFAOYSA-N
XLogP3.64
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
3,4-dichloro-N'-(4-methoxyphenyl)benzohydrazide
CID 122371137
methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate
CID 4014323
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
3,6-dichloro-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 26408797
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 1000420
2-(3,4-dichloroanilino)-N-(3,5-dimethoxyphenyl)acetamide
CID 4796501
2-(3,4-dichlorophenoxy)-N-(3,5-dimethoxyphenyl)acetamide
CID 2706581
N-(3,5-dimethoxyphenyl)acetamide
CID 702039

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea (CID 4535259) is 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)NNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1.
What is the InChIKey of 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea?
The InChIKey is PCNRZYQWCZNTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S/c1-23-11-6-10(7-12(8-11)24-2)19-16(25)21-20-15(22)9-3-4-13(17)14(18)5-9/h3-8H,1-2H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea?
1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea has a molecular weight of 400.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 4535259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).