1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea

C14H16ClN3OS — CID 47163986

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea
SMILESCC(NC(=O)N(C)Cc1ccc(Cl)s1)c1ccccn1
InChIInChI=1S/C14H16ClN3OS/c1-10(12-5-3-4-8-16-12)17-14(19)18(2)9-11-6-7-13(15)20-11/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyQTNUVJXDQKVHEB-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.70
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea

1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea (PubChem CID 47163986) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea
PubChem CID47163986
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea
SMILESCC(NC(=O)N(C)Cc1ccc(Cl)s1)c1ccccn1
InChIInChI=1S/C14H16ClN3OS/c1-10(12-5-3-4-8-16-12)17-14(19)18(2)9-11-6-7-13(15)20-11/h3-8,10H,9H2,1-2H3,(H,17,19)
InChIKeyQTNUVJXDQKVHEB-UHFFFAOYSA-N
XLogP3.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea (CID 47163986) is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea is CC(NC(=O)N(C)Cc1ccc(Cl)s1)c1ccccn1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea?
The InChIKey is QTNUVJXDQKVHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-10(12-5-3-4-8-16-12)17-14(19)18(2)9-11-6-7-13(15)20-11/h3-8,10H,9H2,1-2H3,(H,17,19).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea?
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea has a molecular weight of 309.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-pyridin-2-ylethyl)urea is sourced from PubChem (CID 47163986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).