1-(3-methylphenyl)-3-pyridin-4-ylthiourea

C13H13N3S — CID 19655574

IUPAC1-(3-methylphenyl)-3-pyridin-4-ylthiourea
SMILESCc1cccc(NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C13H13N3S/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyLXLUSZZWIQRIKK-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.20
Rot. Bonds2

About 1-(3-methylphenyl)-3-pyridin-4-ylthiourea

1-(3-methylphenyl)-3-pyridin-4-ylthiourea (PubChem CID 19655574) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-pyridin-4-ylthiourea
PubChem CID19655574
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-(3-methylphenyl)-3-pyridin-4-ylthiourea
SMILESCc1cccc(NC(=S)Nc2ccncc2)c1
InChIInChI=1S/C13H13N3S/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyLXLUSZZWIQRIKK-UHFFFAOYSA-N
XLogP3.20
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.20
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-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
CID 17298385
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
1-(1H-indazol-6-yl)-3-(3-methylphenyl)thiourea
CID 3437722
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(3-methylphenyl)-3-pyridin-4-ylthiourea (CID 19655574) is 1-(3-methylphenyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-pyridin-4-ylthiourea is Cc1cccc(NC(=S)Nc2ccncc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-pyridin-4-ylthiourea?
The InChIKey is LXLUSZZWIQRIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-3-2-4-12(9-10)16-13(17)15-11-5-7-14-8-6-11/h2-9H,1H3,(H2,14,15,16,17).
What are the key properties of 1-(3-methylphenyl)-3-pyridin-4-ylthiourea?
1-(3-methylphenyl)-3-pyridin-4-ylthiourea has a molecular weight of 243.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 19655574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).