1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea

C17H20N2S — CID 19674967

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccccc2)cc1C
InChIInChI=1S/C17H20N2S/c1-12-9-10-15(11-13(12)2)14(3)18-17(20)19-16-7-5-4-6-8-16/h4-11,14H,1-3H3,(H2,18,19,20)
InChIKeyVWLUIPVXTRFZDZ-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.35
Rot. Bonds3

About 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea

1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea (PubChem CID 19674967) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
PubChem CID19674967
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccccc2)cc1C
InChIInChI=1S/C17H20N2S/c1-12-9-10-15(11-13(12)2)14(3)18-17(20)19-16-7-5-4-6-8-16/h4-11,14H,1-3H3,(H2,18,19,20)
InChIKeyVWLUIPVXTRFZDZ-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea (CID 19674967) is 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea is Cc1ccc(C(C)NC(=S)Nc2ccccc2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea?
The InChIKey is VWLUIPVXTRFZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-12-9-10-15(11-13(12)2)14(3)18-17(20)19-16-7-5-4-6-8-16/h4-11,14H,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea?
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea has a molecular weight of 284.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 19674967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).