1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C12H21N3S2 — CID 117060575

IUPAC1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1nccs1
InChIInChI=1S/C12H21N3S2/c1-11(2,3)8-12(4,5)15-9(16)14-10-13-6-7-17-10/h6-7H,8H2,1-5H3,(H2,13,14,15,16)
InChIKeyLYNKOTLAVGUBAW-UHFFFAOYSA-N
MW271.45 g/mol
LogP3.64
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 117060575) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID117060575
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1nccs1
InChIInChI=1S/C12H21N3S2/c1-11(2,3)8-12(4,5)15-9(16)14-10-13-6-7-17-10/h6-7H,8H2,1-5H3,(H2,13,14,15,16)
InChIKeyLYNKOTLAVGUBAW-UHFFFAOYSA-N
XLogP3.64
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
1-(1-amino-2-methylpropan-2-yl)-3-(1,3-thiazol-2-yl)urea
CID 82508901
molybdenum;N-(1,3-thiazol-2-yl)carbamodithioate
CID 174708139
1-[2-(1-methylpyrrol-2-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 3001098
2-bromo-2-methyl-N-(1,3-thiazol-2-yl)propanamide
CID 818142
2,2-dimethyl-3-(1,3-thiazol-2-ylcarbamoylamino)propanoic acid
CID 115428250
N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
CID 12657202
(1S)-2,2-dichloro-1-methyl-N-(1,3-thiazol-2-ylcarbamothioyl)cyclopropane-1-carboxamide
CID 2396662
2,4,4-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]pentan-2-amine
CID 64993737
1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 22923229
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate
CID 130012413

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 117060575) is 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is LYNKOTLAVGUBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-11(2,3)8-12(4,5)15-9(16)14-10-13-6-7-17-10/h6-7H,8H2,1-5H3,(H2,13,14,15,16).
What are the key properties of 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 271.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 117060575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).