1-benzyl-3-propylthiourea

C11H16N2S — CID 12725927

IUPAC1-benzyl-3-propylthiourea
SMILESCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,14)
InChIKeyFVHSUCZZWOAUKL-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.06
Rot. Bonds4

About 1-benzyl-3-propylthiourea

1-benzyl-3-propylthiourea (PubChem CID 12725927) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-benzyl-3-propylthiourea.

Molecular Properties

Compound Name1-benzyl-3-propylthiourea
PubChem CID12725927
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-benzyl-3-propylthiourea
SMILESCCCNC(=S)NCc1ccccc1
InChIInChI=1S/C11H16N2S/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,14)
InChIKeyFVHSUCZZWOAUKL-UHFFFAOYSA-N
XLogP2.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-undecylthiourea
CID 19651318
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
N'-benzyl-N-propylpropanediamide
CID 108940601
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-[3-[benzyl(methyl)amino]propyl]-3-propylthiourea
CID 115573153
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-propylthiourea?
The IUPAC name of 1-benzyl-3-propylthiourea (CID 12725927) is 1-benzyl-3-propylthiourea.
What is the SMILES notation for 1-benzyl-3-propylthiourea?
The canonical SMILES for 1-benzyl-3-propylthiourea is CCCNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-propylthiourea?
The InChIKey is FVHSUCZZWOAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-benzyl-3-propylthiourea?
1-benzyl-3-propylthiourea has a molecular weight of 208.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-propylthiourea is sourced from PubChem (CID 12725927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).