1-(4-methylanilino)-3-phenylthiourea

C14H15N3S — CID 3293751

IUPAC1-(4-methylanilino)-3-phenylthiourea
SMILESCc1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3S/c1-11-7-9-13(10-8-11)16-17-14(18)15-12-5-3-2-4-6-12/h2-10,16H,1H3,(H2,15,17,18)
InChIKeyKZYBQJDOLBIMKM-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.31
Rot. Bonds3

About 1-(4-methylanilino)-3-phenylthiourea

1-(4-methylanilino)-3-phenylthiourea (PubChem CID 3293751) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(4-methylanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-methylanilino)-3-phenylthiourea
PubChem CID3293751
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-(4-methylanilino)-3-phenylthiourea
SMILESCc1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3S/c1-11-7-9-13(10-8-11)16-17-14(18)15-12-5-3-2-4-6-12/h2-10,16H,1H3,(H2,15,17,18)
InChIKeyKZYBQJDOLBIMKM-UHFFFAOYSA-N
XLogP3.31
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
N-hydroxy-4-[2-(phenylcarbamothioyl)hydrazinyl]benzeneamine oxide
CID 163181747
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
CID 2331057
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(methylamino)-3-phenylthiourea
CID 13456646
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylanilino)-3-phenylthiourea?
The IUPAC name of 1-(4-methylanilino)-3-phenylthiourea (CID 3293751) is 1-(4-methylanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(4-methylanilino)-3-phenylthiourea?
The canonical SMILES for 1-(4-methylanilino)-3-phenylthiourea is Cc1ccc(NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylanilino)-3-phenylthiourea?
The InChIKey is KZYBQJDOLBIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-11-7-9-13(10-8-11)16-17-14(18)15-12-5-3-2-4-6-12/h2-10,16H,1H3,(H2,15,17,18).
What are the key properties of 1-(4-methylanilino)-3-phenylthiourea?
1-(4-methylanilino)-3-phenylthiourea has a molecular weight of 257.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylanilino)-3-phenylthiourea is sourced from PubChem (CID 3293751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).