4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine

C11H12ClN3S — CID 115468699

IUPAC4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CNc2cc(Cl)ccc2N)cs1
InChIInChI=1S/C11H12ClN3S/c1-7-15-9(6-16-7)5-14-11-4-8(12)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3
InChIKeyDYZYVZBEYCCEHM-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.30
Rot. Bonds3

About 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine

4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 115468699) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID115468699
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CNc2cc(Cl)ccc2N)cs1
InChIInChI=1S/C11H12ClN3S/c1-7-15-9(6-16-7)5-14-11-4-8(12)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3
InChIKeyDYZYVZBEYCCEHM-UHFFFAOYSA-N
XLogP3.30
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.30
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

4-amino-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 82898098
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 115468994
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281278
5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]aniline
CID 81175576
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592421
6-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685912
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (CID 115468699) is 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is Cc1nc(CNc2cc(Cl)ccc2N)cs1.
What is the InChIKey of 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is DYZYVZBEYCCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7-15-9(6-16-7)5-14-11-4-8(12)2-3-10(11)13/h2-4,6,14H,5,13H2,1H3.
What are the key properties of 4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 253.76 g/mol, XLogP of 3.30, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115468699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).