1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea

C15H27N3O2S — CID 111507954

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
SMILESCc1nc(C)c(CNC(=O)NCC(CCO)CC(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(2)7-13(5-6-19)8-16-15(20)17-9-14-11(3)18-12(4)21-14/h10,13,19H,5-9H2,1-4H3,(H2,16,17,20)
InChIKeyRXPCKTKAVYKEFY-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.60
Rot. Bonds8

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea (PubChem CID 111507954) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
PubChem CID111507954
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
SMILESCc1nc(C)c(CNC(=O)NCC(CCO)CC(C)C)s1
InChIInChI=1S/C15H27N3O2S/c1-10(2)7-13(5-6-19)8-16-15(20)17-9-14-11(3)18-12(4)21-14/h10,13,19H,5-9H2,1-4H3,(H2,16,17,20)
InChIKeyRXPCKTKAVYKEFY-UHFFFAOYSA-N
XLogP2.60
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 111504487
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methylpropyl)urea
CID 111503800
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(thiophen-2-ylmethyl)urea
CID 111503737
2-amino-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]propanamide
CID 83624959
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111507929
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(5-methylthiophen-2-yl)urea
CID 111499032
1-cyclopentyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
CID 71795572
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-(naphthalen-1-ylmethyl)urea
CID 121122901
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 131129143
1-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]cyclopropane-1-carboxamide
CID 119817743
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methylpropanamide
CID 111662419
(2S)-2-amino-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]butanamide
CID 119891888

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea (CID 111507954) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea is Cc1nc(C)c(CNC(=O)NCC(CCO)CC(C)C)s1.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea?
The InChIKey is RXPCKTKAVYKEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-10(2)7-13(5-6-19)8-16-15(20)17-9-14-11(3)18-12(4)21-14/h10,13,19H,5-9H2,1-4H3,(H2,16,17,20).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea has a molecular weight of 313.47 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea is sourced from PubChem (CID 111507954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).