N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride

C13H13ClN6OS — CID 24855407

IUPACN-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C13H12N6OS.ClH/c14-6-8-1-3-9(4-2-8)17-11(20)5-10-7-21-13(18-10)19-12(15)16;/h1-4,7H,5H2,(H,17,20)(H4,15,16,18,19);1H
InChIKeyLQKOJDVPWVPLGI-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.52
Rot. Bonds4

About N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride

N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride (PubChem CID 24855407) has the molecular formula C13H13ClN6OS and a molecular weight of 336.81 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride
PubChem CID24855407
Molecular FormulaC13H13ClN6OS
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC NameN-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1
InChIInChI=1S/C13H12N6OS.ClH/c14-6-8-1-3-9(4-2-8)17-11(20)5-10-7-21-13(18-10)19-12(15)16;/h1-4,7H,5H2,(H,17,20)(H4,15,16,18,19);1H
InChIKeyLQKOJDVPWVPLGI-UHFFFAOYSA-N
XLogP1.52
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 24855352
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 24855468
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 24855603
N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
CID 24855351
N-(4-cyanophenyl)-2-(1,3-oxazol-4-yl)acetamide
CID 110686437
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-methoxy-2-methylphenyl)acetamide;hydrochloride
CID 24855608
4-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 82547522
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
CID 24855605
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 82547725
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)acetamide
CID 82547638
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride (CID 24855407) is N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride is Cl.N#Cc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride?
The InChIKey is LQKOJDVPWVPLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS.ClH/c14-6-8-1-3-9(4-2-8)17-11(20)5-10-7-21-13(18-10)19-12(15)16;/h1-4,7H,5H2,(H,17,20)(H4,15,16,18,19);1H.
What are the key properties of N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride?
N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride has a molecular weight of 336.81 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride is sourced from PubChem (CID 24855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).