1-dodecyl-3-[(4-methylphenyl)methyl]thiourea

C21H36N2S — CID 19651407

IUPAC1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCCCCCCCCCCCCNC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C21H36N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)23-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3,(H2,22,23,24)
InChIKeyGAWSCDMIRUXMGB-UHFFFAOYSA-N
MW348.60 g/mol
LogP5.88
Rot. Bonds13

About 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea

1-dodecyl-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 19651407) has the molecular formula C21H36N2S and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
PubChem CID19651407
Molecular FormulaC21H36N2S
Molecular Weight348.60 g/mol
Exact Mass348.26
IUPAC Name1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCCCCCCCCCCCCNC(=S)NCc1ccc(C)cc1
InChIInChI=1S/C21H36N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)23-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3,(H2,22,23,24)
InChIKeyGAWSCDMIRUXMGB-UHFFFAOYSA-N
XLogP5.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.88
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-benzyl-3-undecylthiourea
CID 19651318
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-butyl-3-heptylthiourea
CID 19650868
3-[(4-methylphenyl)methylamino]-N-pentylpropanamide
CID 109019959
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 2207063

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea (CID 19651407) is 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea is CCCCCCCCCCCCNC(=S)NCc1ccc(C)cc1.
What is the InChIKey of 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is GAWSCDMIRUXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2S/c1-3-4-5-6-7-8-9-10-11-12-17-22-21(24)23-18-20-15-13-19(2)14-16-20/h13-16H,3-12,17-18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea?
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 348.60 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 19651407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).