1-decyl-3-(3,4-dimethylphenyl)thiourea

C19H32N2S — CID 19651197

IUPAC1-decyl-3-(3,4-dimethylphenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H32N2S/c1-4-5-6-7-8-9-10-11-14-20-19(22)21-18-13-12-16(2)17(3)15-18/h12-13,15H,4-11,14H2,1-3H3,(H2,20,21,22)
InChIKeyMFUZZHOZPHRRPB-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.73
Rot. Bonds10

About 1-decyl-3-(3,4-dimethylphenyl)thiourea

1-decyl-3-(3,4-dimethylphenyl)thiourea (PubChem CID 19651197) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-decyl-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-decyl-3-(3,4-dimethylphenyl)thiourea
PubChem CID19651197
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name1-decyl-3-(3,4-dimethylphenyl)thiourea
SMILESCCCCCCCCCCNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H32N2S/c1-4-5-6-7-8-9-10-11-14-20-19(22)21-18-13-12-16(2)17(3)15-18/h12-13,15H,4-11,14H2,1-3H3,(H2,20,21,22)
InChIKeyMFUZZHOZPHRRPB-UHFFFAOYSA-N
XLogP5.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.73
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-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-decyl-3-(3,4-dimethylphenyl)thiourea (CID 19651197) is 1-decyl-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-decyl-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-decyl-3-(3,4-dimethylphenyl)thiourea is CCCCCCCCCCNC(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-decyl-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is MFUZZHOZPHRRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-4-5-6-7-8-9-10-11-14-20-19(22)21-18-13-12-16(2)17(3)15-18/h12-13,15H,4-11,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-decyl-3-(3,4-dimethylphenyl)thiourea?
1-decyl-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 320.55 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 19651197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).