1-(3-methylphenyl)-3-nonylthiourea

C17H28N2S — CID 19651083

IUPAC1-(3-methylphenyl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C17H28N2S/c1-3-4-5-6-7-8-9-13-18-17(20)19-16-12-10-11-15(2)14-16/h10-12,14H,3-9,13H2,1-2H3,(H2,18,19,20)
InChIKeyPZPKBWYUSWKGMO-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.03
Rot. Bonds9

About 1-(3-methylphenyl)-3-nonylthiourea

1-(3-methylphenyl)-3-nonylthiourea (PubChem CID 19651083) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-nonylthiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-nonylthiourea
PubChem CID19651083
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(3-methylphenyl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C17H28N2S/c1-3-4-5-6-7-8-9-13-18-17(20)19-16-12-10-11-15(2)14-16/h10-12,14H,3-9,13H2,1-2H3,(H2,18,19,20)
InChIKeyPZPKBWYUSWKGMO-UHFFFAOYSA-N
XLogP5.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3-acetylphenyl)-3-heptylthiourea
CID 19650862
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-butyl-3-(3-propan-2-ylphenyl)thiourea
CID 113218399
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-nonylthiourea?
The IUPAC name of 1-(3-methylphenyl)-3-nonylthiourea (CID 19651083) is 1-(3-methylphenyl)-3-nonylthiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-nonylthiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-nonylthiourea is CCCCCCCCCNC(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-nonylthiourea?
The InChIKey is PZPKBWYUSWKGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-4-5-6-7-8-9-13-18-17(20)19-16-12-10-11-15(2)14-16/h10-12,14H,3-9,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-methylphenyl)-3-nonylthiourea?
1-(3-methylphenyl)-3-nonylthiourea has a molecular weight of 292.49 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-nonylthiourea is sourced from PubChem (CID 19651083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).