1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea

C14H14ClN3S — CID 19686024

IUPAC1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C14H14ClN3S/c1-9-5-6-16-13(7-9)18-14(19)17-12-8-11(15)4-3-10(12)2/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyNXZMCJMCHVJKPV-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.16
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea

1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 19686024) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID19686024
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C14H14ClN3S/c1-9-5-6-16-13(7-9)18-14(19)17-12-8-11(15)4-3-10(12)2/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyNXZMCJMCHVJKPV-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
3-chloro-N-[(4-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 881307
N-(2,4-dichlorophenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 108502942
6-N-(5-chloro-2-methylphenyl)-4-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545099
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
(3R)-3-(2,4-dichlorophenyl)-3-[(4-methyl-2-pyridinyl)carbamothioylamino]propanoic acid
CID 100571623
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
N-(5-chloro-2-methylphenyl)-2,4,6-trimethylbenzamide
CID 675121
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea (CID 19686024) is 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(NC(=S)Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is NXZMCJMCHVJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-5-6-16-13(7-9)18-14(19)17-12-8-11(15)4-3-10(12)2/h3-8H,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea?
1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)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-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 19686024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).