4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine

C10H10ClN3S — CID 115468994

IUPAC4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1cscn1
InChIInChI=1S/C10H10ClN3S/c11-7-1-2-9(12)10(3-7)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2
InChIKeyMNIJKANDASIQQG-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.99
Rot. Bonds3

About 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine

4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine (PubChem CID 115468994) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
PubChem CID115468994
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1cscn1
InChIInChI=1S/C10H10ClN3S/c11-7-1-2-9(12)10(3-7)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2
InChIKeyMNIJKANDASIQQG-UHFFFAOYSA-N
XLogP2.99
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261
2-fluoro-5-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60688792
2-chloro-5-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107527417
2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169264
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949382
3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63829683
2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine (CID 115468994) is 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine is Nc1ccc(Cl)cc1NCc1cscn1.
What is the InChIKey of 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is MNIJKANDASIQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c11-7-1-2-9(12)10(3-7)13-4-8-5-15-6-14-8/h1-3,5-6,13H,4,12H2.
What are the key properties of 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine?
4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 239.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 115468994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).