1-(4-phenylbutyl)-3-propylthiourea

C14H22N2S — CID 19650176

IUPAC1-(4-phenylbutyl)-3-propylthiourea
SMILESCCCNC(=S)NCCCCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-2-11-15-14(17)16-12-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17)
InChIKeyADRBCMPZGIUGMI-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.88
Rot. Bonds7

About 1-(4-phenylbutyl)-3-propylthiourea

1-(4-phenylbutyl)-3-propylthiourea (PubChem CID 19650176) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-propylthiourea
PubChem CID19650176
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(4-phenylbutyl)-3-propylthiourea
SMILESCCCNC(=S)NCCCCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-2-11-15-14(17)16-12-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17)
InChIKeyADRBCMPZGIUGMI-UHFFFAOYSA-N
XLogP2.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.88
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-propylthiourea
CID 12725927
1-benzyl-3-undecylthiourea
CID 19651318
1-[3-[benzyl(methyl)amino]propyl]-3-propylthiourea
CID 115573153
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
5-phenyl-N-propylpentan-1-amine
CID 62530615
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
N-(4-phenylbutyl)hexanamide
CID 4985988
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
hexylbenzene;hydrogen peroxide
CID 90001206
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
11-phenyl-N-undecylundecan-1-amine
CID 175593224

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)-3-propylthiourea?
The IUPAC name of 1-(4-phenylbutyl)-3-propylthiourea (CID 19650176) is 1-(4-phenylbutyl)-3-propylthiourea.
What is the SMILES notation for 1-(4-phenylbutyl)-3-propylthiourea?
The canonical SMILES for 1-(4-phenylbutyl)-3-propylthiourea is CCCNC(=S)NCCCCc1ccccc1.
What is the InChIKey of 1-(4-phenylbutyl)-3-propylthiourea?
The InChIKey is ADRBCMPZGIUGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-2-11-15-14(17)16-12-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-phenylbutyl)-3-propylthiourea?
1-(4-phenylbutyl)-3-propylthiourea has a molecular weight of 250.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-propylthiourea is sourced from PubChem (CID 19650176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).