1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea

C13H11Cl2N3S — CID 970215

IUPAC1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c1-8-3-2-6-16-12(8)18-13(19)17-9-4-5-10(14)11(15)7-9/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyRZNFQZYLTPTKNV-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.51
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea

1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 970215) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID970215
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c1-8-3-2-6-16-12(8)18-13(19)17-9-4-5-10(14)11(15)7-9/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyRZNFQZYLTPTKNV-UHFFFAOYSA-N
XLogP4.51
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,5-dimethoxyphenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 19685989
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 127097884
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea (CID 970215) is 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is RZNFQZYLTPTKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c1-8-3-2-6-16-12(8)18-13(19)17-9-4-5-10(14)11(15)7-9/h2-7H,1H3,(H2,16,17,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 312.23 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 970215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).