1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea

C16H29N3O2S — CID 111506063

IUPAC1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(NC(=O)NCCC(O)C(C)C)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N3O2S/c1-10(2)12(20)7-8-17-15(21)18-11(3)14-19-13(9-22-14)16(4,5)6/h9-12,20H,7-8H2,1-6H3,(H2,17,18,21)
InChIKeySFNHCKDBCRAMBC-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.21
Rot. Bonds6

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

1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111506063) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111506063
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(NC(=O)NCCC(O)C(C)C)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H29N3O2S/c1-10(2)12(20)7-8-17-15(21)18-11(3)14-19-13(9-22-14)16(4,5)6/h9-12,20H,7-8H2,1-6H3,(H2,17,18,21)
InChIKeySFNHCKDBCRAMBC-UHFFFAOYSA-N
XLogP3.21
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]carbamoylamino]-N-cyclopropylacetamide
CID 95614206
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 111106616
3-amino-N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]butanamide;dihydrochloride
CID 119879489
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
1-(3-hydroxy-4-methylpentyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]urea
CID 111542837
1-[(1R)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95331761
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide
CID 56782260
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butyl]carbamate
CID 171884906
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 95297523
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56782264
2,2-dimethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 113308289
2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea (CID 111506063) is 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea is CC(NC(=O)NCCC(O)C(C)C)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is SFNHCKDBCRAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-10(2)12(20)7-8-17-15(21)18-11(3)14-19-13(9-22-14)16(4,5)6/h9-12,20H,7-8H2,1-6H3,(H2,17,18,21).
What are the key properties of 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea?
1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 327.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111506063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).