1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea

C14H14ClN3S — CID 23857093

IUPAC1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-5-3-6-10(2)12(9)18-14(19)17-11-7-4-8-16-13(11)15/h3-8H,1-2H3,(H2,17,18,19)
InChIKeyYQJZJBMDHWRESV-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.16
Rot. Bonds2

About 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea

1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 23857093) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID23857093
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1cccnc1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-5-3-6-10(2)12(9)18-14(19)17-11-7-4-8-16-13(11)15/h3-8H,1-2H3,(H2,17,18,19)
InChIKeyYQJZJBMDHWRESV-UHFFFAOYSA-N
XLogP4.16
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea
CID 19686474
1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea
CID 10683964
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507
N-(2-chloro-3-pyridinyl)-2-fluoro-3-methylbenzamide
CID 80718513
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 53489311
2-chloro-N-(2,4,6-trimethylphenyl)pyridin-3-amine
CID 166451926
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
1-(2,3-dimethylphenyl)-3-pyridin-2-ylthiourea
CID 800382
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710007
N-(2-chloro-3-pyridinyl)-2-(2,3-dimethylphenoxy)acetamide
CID 17099005

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea (CID 23857093) is 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is YQJZJBMDHWRESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-5-3-6-10(2)12(9)18-14(19)17-11-7-4-8-16-13(11)15/h3-8H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea?
1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 291.81 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 23857093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).