1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea

C16H18N2S2 — CID 19648711

IUPAC1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
SMILESCSc1ccccc1NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C16H18N2S2/c1-12(13-8-4-3-5-9-13)17-16(19)18-14-10-6-7-11-15(14)20-2/h3-12H,1-2H3,(H2,17,18,19)
InChIKeyQRDGTRXVXGRJQU-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.46
Rot. Bonds4

About 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea

1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea (PubChem CID 19648711) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
PubChem CID19648711
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
SMILESCSc1ccccc1NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C16H18N2S2/c1-12(13-8-4-3-5-9-13)17-16(19)18-14-10-6-7-11-15(14)20-2/h3-12H,1-2H3,(H2,17,18,19)
InChIKeyQRDGTRXVXGRJQU-UHFFFAOYSA-N
XLogP4.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.46
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-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea (CID 19648711) is 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea is CSc1ccccc1NC(=S)NC(C)c1ccccc1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea?
The InChIKey is QRDGTRXVXGRJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-12(13-8-4-3-5-9-13)17-16(19)18-14-10-6-7-11-15(14)20-2/h3-12H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea?
1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea has a molecular weight of 302.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 19648711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).