1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea

C12H18N2OS — CID 51945610

IUPAC1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCC[C@H](C)NC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyWDEHNQQZFGDRFU-VIFPVBQESA-N
MW238.36 g/mol
LogP3.33
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea

1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 51945610) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
PubChem CID51945610
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCC[C@H](C)NC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3,(H2,13,14,15)/t9-/m0/s1
InChIKeyWDEHNQQZFGDRFU-VIFPVBQESA-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-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
1-butan-2-yl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 61341260
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
CID 130268599
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
2-(4-acetamidophenyl)sulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 2124176
N-butan-2-yl-3-[(4-methylsulfanylphenyl)methylamino]propanamide
CID 54893410

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea (CID 51945610) is 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea is CC[C@H](C)NC(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is WDEHNQQZFGDRFU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-9(2)13-12(15)14-10-5-7-11(16-3)8-6-10/h5-9H,4H2,1-3H3,(H2,13,14,15)/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea?
1-[(2S)-butan-2-yl]-3-(4-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-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 51945610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).