3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride

C15H14Cl3N5O2 — CID 23205948

IUPAC3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H13Cl2N5O2.ClH/c16-10-6-8(13(23)22-14(18)19)7-11(17)12(10)21-15(24)20-9-4-2-1-3-5-9;/h1-7H,(H2,20,21,24)(H4,18,19,22,23);1H
InChIKeyFHQMHOLLQYYBPW-UHFFFAOYSA-N
MW402.67 g/mol
LogP3.47
Rot. Bonds3

About 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride

3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride (PubChem CID 23205948) has the molecular formula C15H14Cl3N5O2 and a molecular weight of 402.67 g/mol. Its IUPAC name is 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
PubChem CID23205948
Molecular FormulaC15H14Cl3N5O2
Molecular Weight402.67 g/mol
Exact Mass401.02
IUPAC Name3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C15H13Cl2N5O2.ClH/c16-10-6-8(13(23)22-14(18)19)7-11(17)12(10)21-15(24)20-9-4-2-1-3-5-9;/h1-7H,(H2,20,21,24)(H4,18,19,22,23);1H
InChIKeyFHQMHOLLQYYBPW-UHFFFAOYSA-N
XLogP3.47
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-(phenylcarbamoylamino)benzamide
CID 19422301
3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride
CID 23205951
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate
CID 19422292
1-phenyl-3-(2,3,5,6-tetrachloro-4-hydroxyphenyl)urea
CID 166984072
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
3,4-dichloro-5-(phenylcarbamoylamino)benzoic acid
CID 91682686
3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
CID 67770937
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
3,5-dichloro-4-(thiophen-3-ylcarbamoylamino)benzoic acid
CID 82833189
1-anthracen-9-yl-3-phenylurea
CID 102213486
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride?
The IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride (CID 23205948) is 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride.
What is the SMILES notation for 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride?
The canonical SMILES for 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1cc(Cl)c(NC(=O)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride?
The InChIKey is FHQMHOLLQYYBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O2.ClH/c16-10-6-8(13(23)22-14(18)19)7-11(17)12(10)21-15(24)20-9-4-2-1-3-5-9;/h1-7H,(H2,20,21,24)(H4,18,19,22,23);1H.
What are the key properties of 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride?
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride has a molecular weight of 402.67 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride is sourced from PubChem (CID 23205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).