1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea

C13H11Cl2N3S — CID 886442

IUPAC1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c14-11-5-4-9(7-12(11)15)18-13(19)17-8-10-3-1-2-6-16-10/h1-7H,8H2,(H2,17,18,19)
InChIKeyYTYGLKQMJWZCDC-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.88
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea

1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 886442) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID886442
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c14-11-5-4-9(7-12(11)15)18-13(19)17-8-10-3-1-2-6-16-10/h1-7H,8H2,(H2,17,18,19)
InChIKeyYTYGLKQMJWZCDC-UHFFFAOYSA-N
XLogP3.88
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
5-(3,4-dichloroanilino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109191005
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307006
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylmethylamino)pyridine-4-carboxamide
CID 109171792
N-[4-chloro-3-(pyridin-2-ylmethylamino)phenyl]propanamide
CID 43679078
1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326949

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 886442) is 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea is S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is YTYGLKQMJWZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c14-11-5-4-9(7-12(11)15)18-13(19)17-8-10-3-1-2-6-16-10/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 312.23 g/mol, XLogP of 3.88, 3 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-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 886442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).