1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea

C18H17ClN2O2S2 — CID 119099264

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H17ClN2O2S2/c19-14-7-5-13(6-8-14)11-20-17(22)21-12-18(23,15-3-1-9-24-15)16-4-2-10-25-16/h1-10,23H,11-12H2,(H2,20,21,22)
InChIKeyKLFHOJXQTFQJAV-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.20
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea

1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea (PubChem CID 119099264) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea
PubChem CID119099264
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea
SMILESO=C(NCc1ccc(Cl)cc1)NCC(O)(c1cccs1)c1cccs1
InChIInChI=1S/C18H17ClN2O2S2/c19-14-7-5-13(6-8-14)11-20-17(22)21-12-18(23,15-3-1-9-24-15)16-4-2-10-25-16/h1-10,23H,11-12H2,(H2,20,21,22)
InChIKeyKLFHOJXQTFQJAV-UHFFFAOYSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]urea
CID 95983552
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 71782525
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
1-[(4-chlorophenyl)methyl]-3-[2-(4-chlorophenyl)-2-methylpropyl]urea
CID 113213436
1-(2-hydroxy-2,2-dithiophen-2-ylethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 119099265
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 121085776
N-benzyl-N'-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)oxamide
CID 121170286
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[2-(3-chlorophenyl)-2-methoxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 90600204
1-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-3-propylurea
CID 121170348

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea (CID 119099264) is 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea is O=C(NCc1ccc(Cl)cc1)NCC(O)(c1cccs1)c1cccs1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea?
The InChIKey is KLFHOJXQTFQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c19-14-7-5-13(6-8-14)11-20-17(22)21-12-18(23,15-3-1-9-24-15)16-4-2-10-25-16/h1-10,23H,11-12H2,(H2,20,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea?
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea has a molecular weight of 392.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2,2-dithiophen-2-ylethyl)urea is sourced from PubChem (CID 119099264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).