1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea

C19H18N2OS — CID 23960305

IUPAC1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2cccc3c(O)cccc23)cc1C
InChIInChI=1S/C19H18N2OS/c1-12-9-10-14(11-13(12)2)20-19(23)21-17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11,22H,1-2H3,(H2,20,21,23)
InChIKeyVMCWFYIAJCZYKA-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.97
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea

1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea (PubChem CID 23960305) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
PubChem CID23960305
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2cccc3c(O)cccc23)cc1C
InChIInChI=1S/C19H18N2OS/c1-12-9-10-14(11-13(12)2)20-19(23)21-17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11,22H,1-2H3,(H2,20,21,23)
InChIKeyVMCWFYIAJCZYKA-UHFFFAOYSA-N
XLogP4.97
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 9234986
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(4-ethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23762652
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
N-(3,4-dimethylphenyl)-N'-naphthalen-1-yloxamide
CID 108523122
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
CID 27000952

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea (CID 23960305) is 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea is Cc1ccc(NC(=S)Nc2cccc3c(O)cccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The InChIKey is VMCWFYIAJCZYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-12-9-10-14(11-13(12)2)20-19(23)21-17-7-3-6-16-15(17)5-4-8-18(16)22/h3-11,22H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea has a molecular weight of 322.43 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea is sourced from PubChem (CID 23960305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).