1-(3-cyanophenyl)-3-propylthiourea

C11H13N3S — CID 7941260

IUPAC1-(3-cyanophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C11H13N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3,(H2,13,14,15)
InChIKeyKQAPWLKRFKMEBT-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.25
Rot. Bonds3

About 1-(3-cyanophenyl)-3-propylthiourea

1-(3-cyanophenyl)-3-propylthiourea (PubChem CID 7941260) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-propylthiourea
PubChem CID7941260
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name1-(3-cyanophenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C11H13N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3,(H2,13,14,15)
InChIKeyKQAPWLKRFKMEBT-UHFFFAOYSA-N
XLogP2.25
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
1-N-(3-cyanophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130608
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906
2-(3-cyanoanilino)-N-propylpropanamide
CID 43087365
5-[(3-cyanophenyl)carbamoylamino]-2-(dimethylamino)-N-propylbenzamide
CID 3950818
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-N-(3-cyanophenyl)-4-N-propylpyridine-2,4-dicarboxamide
CID 109077804

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-propylthiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-propylthiourea (CID 7941260) is 1-(3-cyanophenyl)-3-propylthiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-propylthiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-propylthiourea is CCCNC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-propylthiourea?
The InChIKey is KQAPWLKRFKMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h3-5,7H,2,6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-cyanophenyl)-3-propylthiourea?
1-(3-cyanophenyl)-3-propylthiourea has a molecular weight of 219.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-propylthiourea is sourced from PubChem (CID 7941260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).