1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea

C16H19ClN4S — CID 5113104

IUPAC1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea
SMILESCN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1cccnc1
InChIInChI=1S/C16H19ClN4S/c1-21(2)15(12-5-4-8-18-10-12)11-19-16(22)20-14-7-3-6-13(17)9-14/h3-10,15H,11H2,1-2H3,(H2,19,20,22)
InChIKeyHMFFVRVJSZPZTN-UHFFFAOYSA-N
MW334.88 g/mol
LogP3.32
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea

1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea (PubChem CID 5113104) has the molecular formula C16H19ClN4S and a molecular weight of 334.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea
PubChem CID5113104
Molecular FormulaC16H19ClN4S
Molecular Weight334.88 g/mol
Exact Mass334.10
IUPAC Name1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea
SMILESCN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1cccnc1
InChIInChI=1S/C16H19ClN4S/c1-21(2)15(12-5-4-8-18-10-12)11-19-16(22)20-14-7-3-6-13(17)9-14/h3-10,15H,11H2,1-2H3,(H2,19,20,22)
InChIKeyHMFFVRVJSZPZTN-UHFFFAOYSA-N
XLogP3.32
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.88
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea (CID 5113104) is 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea is CN(C)C(CNC(=S)Nc1cccc(Cl)c1)c1cccnc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea?
The InChIKey is HMFFVRVJSZPZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S/c1-21(2)15(12-5-4-8-18-10-12)11-19-16(22)20-14-7-3-6-13(17)9-14/h3-10,15H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea?
1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea has a molecular weight of 334.88 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-pyridin-3-ylethyl]thiourea is sourced from PubChem (CID 5113104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).