1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

C15H16ClN3S — CID 2731368

IUPAC1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1ccccn1
InChIInChI=1S/C15H16ClN3S/c1-11-13(16)6-4-7-14(11)19-15(20)18-10-8-12-5-2-3-9-17-12/h2-7,9H,8,10H2,1H3,(H2,18,19,20)
InChIKeyHXCHPKVCNIAEPC-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.57
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 2731368) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID2731368
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCCc1ccccn1
InChIInChI=1S/C15H16ClN3S/c1-11-13(16)6-4-7-14(11)19-15(20)18-10-8-12-5-2-3-9-17-12/h2-7,9H,8,10H2,1H3,(H2,18,19,20)
InChIKeyHXCHPKVCNIAEPC-UHFFFAOYSA-N
XLogP3.57
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 2731368) is 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is Cc1c(Cl)cccc1NC(=S)NCCc1ccccn1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HXCHPKVCNIAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-11-13(16)6-4-7-14(11)19-15(20)18-10-8-12-5-2-3-9-17-12/h2-7,9H,8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 2731368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).