1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea

C15H14Cl3N3S — CID 19704195

IUPAC1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
SMILESCc1cccnc1NC(=S)NCCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C15H14Cl3N3S/c1-9-3-2-5-19-14(9)21-15(22)20-6-4-10-7-11(16)8-12(17)13(10)18/h2-3,5,7-8H,4,6H2,1H3,(H2,19,20,21,22)
InChIKeyMDQFSOSOVQWPAQ-UHFFFAOYSA-N
MW374.72 g/mol
LogP4.88
Rot. Bonds4

About 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea

1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea (PubChem CID 19704195) has the molecular formula C15H14Cl3N3S and a molecular weight of 374.72 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
PubChem CID19704195
Molecular FormulaC15H14Cl3N3S
Molecular Weight374.72 g/mol
Exact Mass373.00
IUPAC Name1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
SMILESCc1cccnc1NC(=S)NCCc1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C15H14Cl3N3S/c1-9-3-2-5-19-14(9)21-15(22)20-6-4-10-7-11(16)8-12(17)13(10)18/h2-3,5,7-8H,4,6H2,1H3,(H2,19,20,21,22)
InChIKeyMDQFSOSOVQWPAQ-UHFFFAOYSA-N
XLogP4.88
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.72
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703669
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982
1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
CID 19703624
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-(3-methyl-2-pyridinyl)-3-[3-(2-propoxyphenyl)propyl]thiourea
CID 100703128
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-(3-methyl-2-pyridinyl)-3-(3-piperidin-1-ylpropyl)thiourea
CID 100621309
1-(3-imidazol-1-ylpropyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100665297

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea (CID 19704195) is 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea is Cc1cccnc1NC(=S)NCCc1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea?
The InChIKey is MDQFSOSOVQWPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3S/c1-9-3-2-5-19-14(9)21-15(22)20-6-4-10-7-11(16)8-12(17)13(10)18/h2-3,5,7-8H,4,6H2,1H3,(H2,19,20,21,22).
What are the key properties of 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea?
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea has a molecular weight of 374.72 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea is sourced from PubChem (CID 19704195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).