1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea

C14H16ClN5S — CID 8655412

IUPAC1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
SMILESCc1cc(C)nc(NNC(=S)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5S/c1-8-7-9(2)17-13(16-8)19-20-14(21)18-12-6-4-5-11(15)10(12)3/h4-7H,1-3H3,(H,16,17,19)(H2,18,20,21)
InChIKeyDHTRNRWLWAUYTD-UHFFFAOYSA-N
MW321.84 g/mol
LogP3.37
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea (PubChem CID 8655412) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
PubChem CID8655412
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea
SMILESCc1cc(C)nc(NNC(=S)Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C14H16ClN5S/c1-8-7-9(2)17-13(16-8)19-20-14(21)18-12-6-4-5-11(15)10(12)3/h4-7H,1-3H3,(H,16,17,19)(H2,18,20,21)
InChIKeyDHTRNRWLWAUYTD-UHFFFAOYSA-N
XLogP3.37
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.84
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 19686142
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-fluorophenyl)thiourea
CID 8655396
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
methyl N-(3-chloro-2-methylphenyl)carbamodithioate
CID 12754788
N-(3-chloro-2-methylphenyl)-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319761
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea (CID 8655412) is 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea is Cc1cc(C)nc(NNC(=S)Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
The InChIKey is DHTRNRWLWAUYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5S/c1-8-7-9(2)17-13(16-8)19-20-14(21)18-12-6-4-5-11(15)10(12)3/h4-7H,1-3H3,(H,16,17,19)(H2,18,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea has a molecular weight of 321.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]thiourea is sourced from PubChem (CID 8655412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).