3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

C13H20N6OS — CID 71867106

IUPAC3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(C)c1csc(NC(=O)N(C)Cc2ncnn2C)n1
InChIInChI=1S/C13H20N6OS/c1-5-9(2)10-7-21-12(16-10)17-13(20)18(3)6-11-14-8-15-19(11)4/h7-9H,5-6H2,1-4H3,(H,16,17,20)
InChIKeyXCHKMMVCJLMSFY-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.45
Rot. Bonds5

About 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea

3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 71867106) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID71867106
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(C)c1csc(NC(=O)N(C)Cc2ncnn2C)n1
InChIInChI=1S/C13H20N6OS/c1-5-9(2)10-7-21-12(16-10)17-13(20)18(3)6-11-14-8-15-19(11)4/h7-9H,5-6H2,1-4H3,(H,16,17,20)
InChIKeyXCHKMMVCJLMSFY-UHFFFAOYSA-N
XLogP2.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea 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-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 46985118
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71893474
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 95214612
3-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 95899582
3-[4-(Difluoromethyl)-1,3-thiazol-2-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 167861219
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-isopropyl-1,3-thiazole-2-carboxamide
CID 56709983
N-(4-butan-2-yl-1,3-thiazol-2-yl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 56785361
3-(2-amino-1,3-thiazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
CID 70755413
2-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 69236251
4-[3-(5-Methyl-1,2,4-triazol-1-yl)propyl]-1,3-thiazol-2-amine
CID 164854211
(2S)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 37352679
(2R)-N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 37352680

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea (CID 71867106) is 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is CCC(C)c1csc(NC(=O)N(C)Cc2ncnn2C)n1.
What is the InChIKey of 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is XCHKMMVCJLMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-5-9(2)10-7-21-12(16-10)17-13(20)18(3)6-11-14-8-15-19(11)4/h7-9H,5-6H2,1-4H3,(H,16,17,20).
What are the key properties of 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea?
3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 308.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yl-1,3-thiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 71867106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).