1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea

C14H14N2S2 — CID 46398212

IUPAC1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2S)cc1
InChIInChI=1S/C14H14N2S2/c1-10-6-8-11(9-7-10)15-14(18)16-12-4-2-3-5-13(12)17/h2-9,17H,1H3,(H2,15,16,18)
InChIKeyAEHYJAUDQPQWOR-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.09
Rot. Bonds2

About 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea

1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea (PubChem CID 46398212) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
PubChem CID46398212
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2S)cc1
InChIInChI=1S/C14H14N2S2/c1-10-6-8-11(9-7-10)15-14(18)16-12-4-2-3-5-13(12)17/h2-9,17H,1H3,(H2,15,16,18)
InChIKeyAEHYJAUDQPQWOR-UHFFFAOYSA-N
XLogP4.09
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-[2-(hydroxymethyl)-4-methylphenyl]-3-phenylthiourea
CID 177492401
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 8600237

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea (CID 46398212) is 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccccc2S)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea?
The InChIKey is AEHYJAUDQPQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-10-6-8-11(9-7-10)15-14(18)16-12-4-2-3-5-13(12)17/h2-9,17H,1H3,(H2,15,16,18).
What are the key properties of 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea?
1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea has a molecular weight of 274.41 g/mol, XLogP of 4.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-sulfanylphenyl)thiourea is sourced from PubChem (CID 46398212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).