1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea

C16H19ClN2OS — CID 2726749

IUPAC1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea
SMILESCC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C16H19ClN2OS/c1-12(2)18-16(20)19(11-15-4-3-9-21-15)10-13-5-7-14(17)8-6-13/h3-9,12H,10-11H2,1-2H3,(H,18,20)
InChIKeyCQTOAAQIGQSXNZ-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.52
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea (PubChem CID 2726749) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea
PubChem CID2726749
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea
SMILESCC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1
InChIInChI=1S/C16H19ClN2OS/c1-12(2)18-16(20)19(11-15-4-3-9-21-15)10-13-5-7-14(17)8-6-13/h3-9,12H,10-11H2,1-2H3,(H,18,20)
InChIKeyCQTOAAQIGQSXNZ-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea (CID 2726749) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea is CC(C)NC(=O)N(Cc1ccc(Cl)cc1)Cc1cccs1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea?
The InChIKey is CQTOAAQIGQSXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-12(2)18-16(20)19(11-15-4-3-9-21-15)10-13-5-7-14(17)8-6-13/h3-9,12H,10-11H2,1-2H3,(H,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea?
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea has a molecular weight of 322.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 2726749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).