N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine

C8H11ClN4O2S — CID 174271105

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
SMILESCN(C)C=C(NCc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O2S/c1-12(2)5-7(13(14)15)10-3-6-4-11-8(9)16-6/h4-5,10H,3H2,1-2H3
InChIKeyAYRRZBNZJZUTMB-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.52
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine (PubChem CID 174271105) has the molecular formula C8H11ClN4O2S and a molecular weight of 262.72 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
PubChem CID174271105
Molecular FormulaC8H11ClN4O2S
Molecular Weight262.72 g/mol
Exact Mass262.03
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine
SMILESCN(C)C=C(NCc1cnc(Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C8H11ClN4O2S/c1-12(2)5-7(13(14)15)10-3-6-4-11-8(9)16-6/h4-5,10H,3H2,1-2H3
InChIKeyAYRRZBNZJZUTMB-UHFFFAOYSA-N
XLogP1.52
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N'-methyl-2-nitroethene-1,1-diamine
CID 141309830
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-ethyl-2-nitroguanidine
CID 173316069
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
CID 137222702
N-[(Z)-1-[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-2-nitroethenyl]-N-methylformamide
CID 22081425
1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 59896612
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
CID 172983341
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
(E)-1-N'-(2-chloro-1,3-thiazol-5-yl)-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 67757903
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
methyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
CID 57059830
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-cyano-3,3-dimethyl-2-nitroguanidine
CID 54156552

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine (CID 174271105) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine is CN(C)C=C(NCc1cnc(Cl)s1)[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine?
The InChIKey is AYRRZBNZJZUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2S/c1-12(2)5-7(13(14)15)10-3-6-4-11-8(9)16-6/h4-5,10H,3H2,1-2H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine has a molecular weight of 262.72 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N',N'-dimethyl-1-nitroethene-1,2-diamine is sourced from PubChem (CID 174271105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).