1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea

C16H19ClN2O2S — CID 111337234

IUPAC1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea
SMILESCC(O)CCNC(=O)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C16H19ClN2O2S/c1-11(20)8-9-18-16(21)19-15(14-3-2-10-22-14)12-4-6-13(17)7-5-12/h2-7,10-11,15,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyXFAGBDRINFVCNH-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.56
Rot. Bonds6

About 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea

1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea (PubChem CID 111337234) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea
PubChem CID111337234
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea
SMILESCC(O)CCNC(=O)NC(c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C16H19ClN2O2S/c1-11(20)8-9-18-16(21)19-15(14-3-2-10-22-14)12-4-6-13(17)7-5-12/h2-7,10-11,15,20H,8-9H2,1H3,(H2,18,19,21)
InChIKeyXFAGBDRINFVCNH-UHFFFAOYSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(1-pyridin-4-ylethyl)urea
CID 86999645
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
1-propyl-3-[(S)-thiophen-2-yl(thiophen-3-yl)methyl]urea
CID 129355017
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]-3-pyridin-2-ylurea
CID 94129459
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051553
N-[3-oxo-3-[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]propyl]thiophene-2-carboxamide
CID 18267861
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
4-chloro-N-[(R)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820635
4-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]benzene-1,4-dicarboxamide
CID 71888540
1-[1-(2-chlorophenyl)-2-methylpropyl]-3-(3-hydroxybutyl)urea
CID 111414339
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea (CID 111337234) is 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea is CC(O)CCNC(=O)NC(c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea?
The InChIKey is XFAGBDRINFVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-11(20)8-9-18-16(21)19-15(14-3-2-10-22-14)12-4-6-13(17)7-5-12/h2-7,10-11,15,20H,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea?
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea has a molecular weight of 338.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 111337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).