1-benzyl-3-undecylthiourea

C19H32N2S — CID 19651318

IUPAC1-benzyl-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-13-16-20-19(22)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3,(H2,20,21,22)
InChIKeyQAEJCRMWQVPKQB-UHFFFAOYSA-N
MW320.55 g/mol
LogP5.18
Rot. Bonds12

About 1-benzyl-3-undecylthiourea

1-benzyl-3-undecylthiourea (PubChem CID 19651318) has the molecular formula C19H32N2S and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-benzyl-3-undecylthiourea.

Molecular Properties

Compound Name1-benzyl-3-undecylthiourea
PubChem CID19651318
Molecular FormulaC19H32N2S
Molecular Weight320.55 g/mol
Exact Mass320.23
IUPAC Name1-benzyl-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-13-16-20-19(22)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3,(H2,20,21,22)
InChIKeyQAEJCRMWQVPKQB-UHFFFAOYSA-N
XLogP5.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 55.18
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-propylthiourea
CID 12725927
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
1-butyl-3-heptylthiourea
CID 19650868
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-undecylthiourea?
The IUPAC name of 1-benzyl-3-undecylthiourea (CID 19651318) is 1-benzyl-3-undecylthiourea.
What is the SMILES notation for 1-benzyl-3-undecylthiourea?
The canonical SMILES for 1-benzyl-3-undecylthiourea is CCCCCCCCCCCNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-undecylthiourea?
The InChIKey is QAEJCRMWQVPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-13-16-20-19(22)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-undecylthiourea?
1-benzyl-3-undecylthiourea has a molecular weight of 320.55 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-undecylthiourea is sourced from PubChem (CID 19651318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).