1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea

C18H15ClN2S — CID 17284178

IUPAC1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H15ClN2S/c1-12-6-8-15(19)11-17(12)21-18(22)20-16-9-7-13-4-2-3-5-14(13)10-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyLBIIEHSFJVSEEE-UHFFFAOYSA-N
MW326.85 g/mol
LogP5.61
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea

1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea (PubChem CID 17284178) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
PubChem CID17284178
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
SMILESCc1ccc(Cl)cc1NC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C18H15ClN2S/c1-12-6-8-15(19)11-17(12)21-18(22)20-16-9-7-13-4-2-3-5-14(13)10-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyLBIIEHSFJVSEEE-UHFFFAOYSA-N
XLogP5.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 55.61
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-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
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CID 3654028
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea (CID 17284178) is 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea is Cc1ccc(Cl)cc1NC(=S)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea?
The InChIKey is LBIIEHSFJVSEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c1-12-6-8-15(19)11-17(12)21-18(22)20-16-9-7-13-4-2-3-5-14(13)10-16/h2-11H,1H3,(H2,20,21,22).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea?
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea has a molecular weight of 326.85 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea is sourced from PubChem (CID 17284178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).