1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea

C11H18N2OS — CID 110706923

IUPAC1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
SMILESCC(C)CCNC(=O)NCc1cccs1
InChIInChI=1S/C11H18N2OS/c1-9(2)5-6-12-11(14)13-8-10-4-3-7-15-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,12,13,14)
InChIKeyNXUPEPMRHHAGOD-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea

1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 110706923) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
PubChem CID110706923
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
SMILESCC(C)CCNC(=O)NCc1cccs1
InChIInChI=1S/C11H18N2OS/c1-9(2)5-6-12-11(14)13-8-10-4-3-7-15-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,12,13,14)
InChIKeyNXUPEPMRHHAGOD-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(thiophen-2-ylmethyl)urea
CID 111503737
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770892
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498
1-[(2R)-1-methoxypropan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 94744411
(2R)-2-[methyl(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 95236096
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea (CID 110706923) is 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea is CC(C)CCNC(=O)NCc1cccs1.
What is the InChIKey of 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is NXUPEPMRHHAGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9(2)5-6-12-11(14)13-8-10-4-3-7-15-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea?
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 226.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 110706923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).