1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea

C16H20N2O2S — CID 111453355

IUPAC1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea
SMILESCCC(CCO)NC(=O)Nc1cccc(-c2cccs2)c1
InChIInChI=1S/C16H20N2O2S/c1-2-13(8-9-19)17-16(20)18-14-6-3-5-12(11-14)15-7-4-10-21-15/h3-7,10-11,13,19H,2,8-9H2,1H3,(H2,17,18,20)
InChIKeyCBMVAJCESQRYSL-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.70
Rot. Bonds6

About 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea

1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea (PubChem CID 111453355) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea
PubChem CID111453355
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea
SMILESCCC(CCO)NC(=O)Nc1cccc(-c2cccs2)c1
InChIInChI=1S/C16H20N2O2S/c1-2-13(8-9-19)17-16(20)18-14-6-3-5-12(11-14)15-7-4-10-21-15/h3-7,10-11,13,19H,2,8-9H2,1H3,(H2,17,18,20)
InChIKeyCBMVAJCESQRYSL-UHFFFAOYSA-N
XLogP3.70
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid
CID 154797426
1-(3-benzoylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453499
1-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3-(1-hydroxypentan-3-yl)urea
CID 111450077
1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 97019630
2-methyl-3-(methylamino)-N-(3-thiophen-2-ylphenyl)propanamide
CID 119708574
1-(4-ethylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452689
1-(1-hydroxybutan-2-yl)-3-thiophen-2-ylurea
CID 108889196
N'-(3-thiophen-2-ylphenyl)oxamide
CID 151856111
(3-thiophen-2-ylanilino)methanol
CID 143026650
1-[3-[(dimethylamino)methyl]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 47202599
1-(4-ethoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452541
3-[(4-thiophen-2-ylphenyl)carbamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742867

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea (CID 111453355) is 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea is CCC(CCO)NC(=O)Nc1cccc(-c2cccs2)c1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea?
The InChIKey is CBMVAJCESQRYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-13(8-9-19)17-16(20)18-14-6-3-5-12(11-14)15-7-4-10-21-15/h3-7,10-11,13,19H,2,8-9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea?
1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea has a molecular weight of 304.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea is sourced from PubChem (CID 111453355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).