1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea

C22H23N3S2 — CID 100569550

IUPAC1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
SMILESS=C(NCCSCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H23N3S2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-19-9-5-2-6-10-19/h1-14,24H,15-17H2,(H2,23,25,26)
InChIKeyGMCLLKQVZKNUOO-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.65
Rot. Bonds8

About 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea

1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea (PubChem CID 100569550) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
PubChem CID100569550
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC Name1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
SMILESS=C(NCCSCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C22H23N3S2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-19-9-5-2-6-10-19/h1-14,24H,15-17H2,(H2,23,25,26)
InChIKeyGMCLLKQVZKNUOO-UHFFFAOYSA-N
XLogP5.65
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea (CID 100569550) is 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea is S=C(NCCSCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea?
The InChIKey is GMCLLKQVZKNUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c26-22(23-15-16-27-17-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-19-9-5-2-6-10-19/h1-14,24H,15-17H2,(H2,23,25,26).
What are the key properties of 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea?
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea has a molecular weight of 393.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea is sourced from PubChem (CID 100569550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).