3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

C12H12IN3O2S — CID 113233630

IUPAC3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncsc1CN(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H12IN3O2S/c1-8-12(19-7-14-8)6-15(2)9-3-4-11(16(17)18)10(13)5-9/h3-5,7H,6H2,1-2H3
InChIKeyQVQHJDABLIDFSQ-UHFFFAOYSA-N
MW389.22 g/mol
LogP3.60
Rot. Bonds4

About 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline

3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 113233630) has the molecular formula C12H12IN3O2S and a molecular weight of 389.22 g/mol. Its IUPAC name is 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID113233630
Molecular FormulaC12H12IN3O2S
Molecular Weight389.22 g/mol
Exact Mass388.97
IUPAC Name3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1ncsc1CN(C)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C12H12IN3O2S/c1-8-12(19-7-14-8)6-15(2)9-3-4-11(16(17)18)10(13)5-9/h3-5,7H,6H2,1-2H3
InChIKeyQVQHJDABLIDFSQ-UHFFFAOYSA-N
XLogP3.60
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline 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

N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 106494629
(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
CID 78952529
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
1-[2-bromo-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]ethanone
CID 114068684
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 113459308
[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]methanol
CID 63837123
4-(aminomethyl)-3-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 115366884
N,3-dimethyl-4-(methylaminomethyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63837321
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline (CID 113233630) is 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is Cc1ncsc1CN(C)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is QVQHJDABLIDFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2S/c1-8-12(19-7-14-8)6-15(2)9-3-4-11(16(17)18)10(13)5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline?
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 389.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 113233630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).