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

C11H12ClN3S — CID 61281278

IUPAC3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CNc2c(N)cccc2Cl)cs1
InChIInChI=1S/C11H12ClN3S/c1-7-15-8(6-16-7)5-14-11-9(12)3-2-4-10(11)13/h2-4,6,14H,5,13H2,1H3
InChIKeyAWPSNYJHPFCLQR-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.30
Rot. Bonds3

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

3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 61281278) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID61281278
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
SMILESCc1nc(CNc2c(N)cccc2Cl)cs1
InChIInChI=1S/C11H12ClN3S/c1-7-15-8(6-16-7)5-14-11-9(12)3-2-4-10(11)13/h2-4,6,14H,5,13H2,1H3
InChIKeyAWPSNYJHPFCLQR-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

2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60960976
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 107106650
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
4-bromo-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43091215
3-chloro-2-N-[(2-ethylphenyl)methyl]benzene-1,2-diamine
CID 64680255
4-[(2,3-dichloroanilino)methyl]-1,3-thiazol-2-amine
CID 96669371
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinolin-8-amine
CID 54862876
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
2-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28878584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine (CID 61281278) is 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is Cc1nc(CNc2c(N)cccc2Cl)cs1.
What is the InChIKey of 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is AWPSNYJHPFCLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7-15-8(6-16-7)5-14-11-9(12)3-2-4-10(11)13/h2-4,6,14H,5,13H2,1H3.
What are the key properties of 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine?
3-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 3-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 61281278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).