3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea

C13H19N3S2 — CID 24835810

IUPAC3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea
SMILESCCCN(C(=S)NC(=S)NCC)c1ccccc1
InChIInChI=1S/C13H19N3S2/c1-3-10-16(11-8-6-5-7-9-11)13(18)15-12(17)14-4-2/h5-9H,3-4,10H2,1-2H3,(H2,14,15,17,18)
InChIKeyGWZRLDHNRKZROW-UHFFFAOYSA-N
MW281.45 g/mol
LogP2.67
Rot. Bonds4

About 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea

3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea (PubChem CID 24835810) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea.

Molecular Properties

Compound Name3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea
PubChem CID24835810
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea
SMILESCCCN(C(=S)NC(=S)NCC)c1ccccc1
InChIInChI=1S/C13H19N3S2/c1-3-10-16(11-8-6-5-7-9-11)13(18)15-12(17)14-4-2/h5-9H,3-4,10H2,1-2H3,(H2,14,15,17,18)
InChIKeyGWZRLDHNRKZROW-UHFFFAOYSA-N
XLogP2.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea?
The IUPAC name of 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea (CID 24835810) is 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea.
What is the SMILES notation for 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea?
The canonical SMILES for 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea is CCCN(C(=S)NC(=S)NCC)c1ccccc1.
What is the InChIKey of 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea?
The InChIKey is GWZRLDHNRKZROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-3-10-16(11-8-6-5-7-9-11)13(18)15-12(17)14-4-2/h5-9H,3-4,10H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea?
3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea has a molecular weight of 281.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamothioyl)-1-phenyl-1-propylthiourea is sourced from PubChem (CID 24835810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).