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

C11H16N2OS — CID 108886298

IUPAC1-butan-2-yl-3-(2-sulfanylphenyl)urea
SMILESCCC(C)NC(=O)Nc1ccccc1S
InChIInChI=1S/C11H16N2OS/c1-3-8(2)12-11(14)13-9-6-4-5-7-10(9)15/h4-8,15H,3H2,1-2H3,(H2,12,13,14)
InChIKeyIYLQBJPEIPXZHH-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.90
Rot. Bonds3

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

1-butan-2-yl-3-(2-sulfanylphenyl)urea (PubChem CID 108886298) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-sulfanylphenyl)urea
PubChem CID108886298
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-butan-2-yl-3-(2-sulfanylphenyl)urea
SMILESCCC(C)NC(=O)Nc1ccccc1S
InChIInChI=1S/C11H16N2OS/c1-3-8(2)12-11(14)13-9-6-4-5-7-10(9)15/h4-8,15H,3H2,1-2H3,(H2,12,13,14)
InChIKeyIYLQBJPEIPXZHH-UHFFFAOYSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
1-[(2S)-butan-2-yl]-3-naphthalen-1-ylurea
CID 2241028
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-(2-benzylphenyl)-3-butan-2-ylurea
CID 75833712
1-[(2R)-butan-2-yl]-3-(1H-indol-3-yl)urea
CID 7615931
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
(2R)-N-[(2S)-butan-2-yl]-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 52506002
1-[(2R)-butan-2-yl]-3-quinolin-5-ylurea
CID 51928178
1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886327
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-butan-2-yl-3-(2-sulfanylphenyl)urea (CID 108886298) is 1-butan-2-yl-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(2-sulfanylphenyl)urea is CCC(C)NC(=O)Nc1ccccc1S.
What is the InChIKey of 1-butan-2-yl-3-(2-sulfanylphenyl)urea?
The InChIKey is IYLQBJPEIPXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-8(2)12-11(14)13-9-6-4-5-7-10(9)15/h4-8,15H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-butan-2-yl-3-(2-sulfanylphenyl)urea?
1-butan-2-yl-3-(2-sulfanylphenyl)urea has a molecular weight of 224.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).