1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea

C13H14ClN3S — CID 5062337

IUPAC1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea
SMILESCn1cccc1CNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H14ClN3S/c1-17-8-4-5-10(17)9-15-13(18)16-12-7-3-2-6-11(12)14/h2-8H,9H2,1H3,(H2,15,16,18)
InChIKeyLBYLWVJXRNLRAP-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.17
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea

1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea (PubChem CID 5062337) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea
PubChem CID5062337
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea
SMILESCn1cccc1CNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H14ClN3S/c1-17-8-4-5-10(17)9-15-13(18)16-12-7-3-2-6-11(12)14/h2-8H,9H2,1H3,(H2,15,16,18)
InChIKeyLBYLWVJXRNLRAP-UHFFFAOYSA-N
XLogP3.17
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_D(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea (CID 5062337) is 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea is Cn1cccc1CNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea?
The InChIKey is LBYLWVJXRNLRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-17-8-4-5-10(17)9-15-13(18)16-12-7-3-2-6-11(12)14/h2-8H,9H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea?
1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea has a molecular weight of 279.80 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]thiourea is sourced from PubChem (CID 5062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).