1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea

C15H27N3O2S — CID 111619012

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
SMILESCCc1cnc(CN(C)C(=O)NCC(C)(C)CC(C)O)s1
InChIInChI=1S/C15H27N3O2S/c1-6-12-8-16-13(21-12)9-18(5)14(20)17-10-15(3,4)7-11(2)19/h8,11,19H,6-7,9-10H2,1-5H3,(H,17,20)
InChIKeyDNSHQHVZAPCVGN-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.64
Rot. Bonds7

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea (PubChem CID 111619012) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
PubChem CID111619012
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
SMILESCCc1cnc(CN(C)C(=O)NCC(C)(C)CC(C)O)s1
InChIInChI=1S/C15H27N3O2S/c1-6-12-8-16-13(21-12)9-18(5)14(20)17-10-15(3,4)7-11(2)19/h8,11,19H,6-7,9-10H2,1-5H3,(H,17,20)
InChIKeyDNSHQHVZAPCVGN-UHFFFAOYSA-N
XLogP2.64
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 71867669
1-[Cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 75376200
1-(2-Cyclopropyl-2-hydroxyethyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 71867997
3-(1-hydroxyethyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-1-carboxamide
CID 75503941
4-ethyl-4-(hydroxymethyl)-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]piperidine-1-carboxamide
CID 84594743
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 96565962
1-(3,3-Dimethylcyclobutyl)-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]urea
CID 137997532
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109971334
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide
CID 112319520
1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 71867666
(2R)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71867663
1-[(5-Ethyl-1,3-thiazol-2-yl)methyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 71867665

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea (CID 111619012) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea is CCc1cnc(CN(C)C(=O)NCC(C)(C)CC(C)O)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
The InChIKey is DNSHQHVZAPCVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-6-12-8-16-13(21-12)9-18(5)14(20)17-10-15(3,4)7-11(2)19/h8,11,19H,6-7,9-10H2,1-5H3,(H,17,20).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea has a molecular weight of 313.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea is sourced from PubChem (CID 111619012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).