1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C23H25N3S2 — CID 100682404

IUPAC1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCN(CCNC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H25N3S2/c1-26(21-8-4-2-5-9-21)17-16-24-23(27)25-20-14-12-19(13-15-20)18-28-22-10-6-3-7-11-22/h2-15H,16-18H2,1H3,(H2,24,25,27)
InChIKeyGZHMJSIZRNJKQI-UHFFFAOYSA-N
MW407.61 g/mol
LogP5.40
Rot. Bonds8

About 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100682404) has the molecular formula C23H25N3S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100682404
Molecular FormulaC23H25N3S2
Molecular Weight407.61 g/mol
Exact Mass407.15
IUPAC Name1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCN(CCNC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C23H25N3S2/c1-26(21-8-4-2-5-9-21)17-16-24-23(27)25-20-14-12-19(13-15-20)18-28-22-10-6-3-7-11-22/h2-15H,16-18H2,1H3,(H2,24,25,27)
InChIKeyGZHMJSIZRNJKQI-UHFFFAOYSA-N
XLogP5.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-(1-methylcyclohexyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100768320
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100682404) is 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is CN(CCNC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is GZHMJSIZRNJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S2/c1-26(21-8-4-2-5-9-21)17-16-24-23(27)25-20-14-12-19(13-15-20)18-28-22-10-6-3-7-11-22/h2-15H,16-18H2,1H3,(H2,24,25,27).
What are the key properties of 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 407.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100682404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).