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

C12H16Cl3N5O2 — CID 23205951

IUPAC3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride
SMILESCCCNC(=O)Nc1c(Cl)cc(C(=O)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C12H15Cl2N5O2.ClH/c1-2-3-17-12(21)18-9-7(13)4-6(5-8(9)14)10(20)19-11(15)16;/h4-5H,2-3H2,1H3,(H2,17,18,21)(H4,15,16,19,20);1H
InChIKeyXNYBVHBCNSIUEV-UHFFFAOYSA-N
MW368.65 g/mol
LogP2.36
Rot. Bonds4

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

3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride (PubChem CID 23205951) has the molecular formula C12H16Cl3N5O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride
PubChem CID23205951
Molecular FormulaC12H16Cl3N5O2
Molecular Weight368.65 g/mol
Exact Mass367.04
IUPAC Name3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride
SMILESCCCNC(=O)Nc1c(Cl)cc(C(=O)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C12H15Cl2N5O2.ClH/c1-2-3-17-12(21)18-9-7(13)4-6(5-8(9)14)10(20)19-11(15)16;/h4-5H,2-3H2,1H3,(H2,17,18,21)(H4,15,16,19,20);1H
InChIKeyXNYBVHBCNSIUEV-UHFFFAOYSA-N
XLogP2.36
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 52.36
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

3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
1-(4-bromo-2,6-dichlorophenyl)-3-propylurea
CID 115571566
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
1-(3-chloro-2,6-diethylphenyl)-3-propylurea
CID 47108166
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
1-(5-bromo-2-chlorophenyl)-3-propylurea
CID 55027920
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride?
The IUPAC name of 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride (CID 23205951) is 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride.
What is the SMILES notation for 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride?
The canonical SMILES for 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride is CCCNC(=O)Nc1c(Cl)cc(C(=O)N=C(N)N)cc1Cl.Cl.
What is the InChIKey of 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride?
The InChIKey is XNYBVHBCNSIUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5O2.ClH/c1-2-3-17-12(21)18-9-7(13)4-6(5-8(9)14)10(20)19-11(15)16;/h4-5H,2-3H2,1H3,(H2,17,18,21)(H4,15,16,19,20);1H.
What are the key properties of 3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride?
3,5-dichloro-N-(diaminomethylidene)-4-(propylcarbamoylamino)benzamide;hydrochloride has a molecular weight of 368.65 g/mol, XLogP of 2.36, 4 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-(propylcarbamoylamino)benzamide;hydrochloride is sourced from PubChem (CID 23205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).