1-butan-2-yl-3-(3-methylsulfanylphenyl)urea

C12H18N2OS — CID 17087558

IUPAC1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyUACBTFADEFYGGC-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.33
Rot. Bonds4

About 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea

1-butan-2-yl-3-(3-methylsulfanylphenyl)urea (PubChem CID 17087558) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
PubChem CID17087558
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyUACBTFADEFYGGC-UHFFFAOYSA-N
XLogP3.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
1-(2-hydroxy-1-phenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 72688100
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-(3-methylsulfanylphenyl)-3-(1-pyridin-2-ylethyl)urea
CID 17182597

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea (CID 17087558) is 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea is CCC(C)NC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea?
The InChIKey is UACBTFADEFYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea?
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea has a molecular weight of 238.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 17087558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).