1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

C16H29N3O2S — CID 109389950

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCCc1nc(CCNC(=O)NCC(C)(C)C(O)C(C)C)cs1
InChIInChI=1S/C16H29N3O2S/c1-6-13-19-12(9-22-13)7-8-17-15(21)18-10-16(4,5)14(20)11(2)3/h9,11,14,20H,6-8,10H2,1-5H3,(H2,17,18,21)
InChIKeyYXZYCRSIIAQGIC-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.59
Rot. Bonds8

About 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (PubChem CID 109389950) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
PubChem CID109389950
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCCc1nc(CCNC(=O)NCC(C)(C)C(O)C(C)C)cs1
InChIInChI=1S/C16H29N3O2S/c1-6-13-19-12(9-22-13)7-8-17-15(21)18-10-16(4,5)14(20)11(2)3/h9,11,14,20H,6-8,10H2,1-5H3,(H2,17,18,21)
InChIKeyYXZYCRSIIAQGIC-UHFFFAOYSA-N
XLogP2.59
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97242047
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119869551
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 95300643
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119869550
N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2,2-dimethylpropan-1-amine
CID 115607889
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]urea
CID 95275004
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]urea
CID 95275005
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 56827169
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56823507
1-(2-hydroxy-2,3-dimethylbutyl)-3-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]urea
CID 111976952
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71924022
2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 122567185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (CID 109389950) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is CCc1nc(CCNC(=O)NCC(C)(C)C(O)C(C)C)cs1.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The InChIKey is YXZYCRSIIAQGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-6-13-19-12(9-22-13)7-8-17-15(21)18-10-16(4,5)14(20)11(2)3/h9,11,14,20H,6-8,10H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea has a molecular weight of 327.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 109389950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).