[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium

C15H15ClN5O3S2+ — CID 7304437

IUPAC[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClN5O3S2/c16-12-4-2-1-3-11(12)13(22)20-15(25)19-9-5-7-10(8-6-9)26(23,24)21-14(17)18/h1-8H,(H4,17,18,21)(H2,19,20,22,25)/p+1
InChIKeyJOONYMHXWGXVMU-UHFFFAOYSA-O
MW412.90 g/mol
LogP-0.49
Rot. Bonds4

About [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium

[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium (PubChem CID 7304437) has the molecular formula C15H15ClN5O3S2+ and a molecular weight of 412.90 g/mol. Its IUPAC name is [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
PubChem CID7304437
Molecular FormulaC15H15ClN5O3S2+
Molecular Weight412.90 g/mol
Exact Mass412.03
IUPAC Name[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClN5O3S2/c16-12-4-2-1-3-11(12)13(22)20-15(25)19-9-5-7-10(8-6-9)26(23,24)21-14(17)18/h1-8H,(H4,17,18,21)(H2,19,20,22,25)/p+1
InChIKeyJOONYMHXWGXVMU-UHFFFAOYSA-O
XLogP-0.49
TPSA141.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
CID 5084186
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
CID 1015661
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889
4-[(2-phenylbenzoyl)carbamothioylamino]benzenesulfonic acid
CID 171390812
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium?
The IUPAC name of [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium (CID 7304437) is [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium.
What is the SMILES notation for [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium?
The canonical SMILES for [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium is NC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium?
The InChIKey is JOONYMHXWGXVMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14ClN5O3S2/c16-12-4-2-1-3-11(12)13(22)20-15(25)19-9-5-7-10(8-6-9)26(23,24)21-14(17)18/h1-8H,(H4,17,18,21)(H2,19,20,22,25)/p+1.
What are the key properties of [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium?
[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium has a molecular weight of 412.90 g/mol, XLogP of -0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium is sourced from PubChem (CID 7304437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).