1-(1-carbamothioylcyclooctyl)-3-propylurea

C13H25N3OS — CID 61122377

IUPAC1-(1-carbamothioylcyclooctyl)-3-propylurea
SMILESCCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H25N3OS/c1-2-10-15-12(17)16-13(11(14)18)8-6-4-3-5-7-9-13/h2-10H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyDEQTVBBZKKAGFP-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.46
Rot. Bonds4

About 1-(1-carbamothioylcyclooctyl)-3-propylurea

1-(1-carbamothioylcyclooctyl)-3-propylurea (PubChem CID 61122377) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclooctyl)-3-propylurea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclooctyl)-3-propylurea
PubChem CID61122377
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-(1-carbamothioylcyclooctyl)-3-propylurea
SMILESCCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H25N3OS/c1-2-10-15-12(17)16-13(11(14)18)8-6-4-3-5-7-9-13/h2-10H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyDEQTVBBZKKAGFP-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
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 1-(1-carbamothioylcyclooctyl)-3-propylurea?
The IUPAC name of 1-(1-carbamothioylcyclooctyl)-3-propylurea (CID 61122377) is 1-(1-carbamothioylcyclooctyl)-3-propylurea.
What is the SMILES notation for 1-(1-carbamothioylcyclooctyl)-3-propylurea?
The canonical SMILES for 1-(1-carbamothioylcyclooctyl)-3-propylurea is CCCNC(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclooctyl)-3-propylurea?
The InChIKey is DEQTVBBZKKAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-2-10-15-12(17)16-13(11(14)18)8-6-4-3-5-7-9-13/h2-10H2,1H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-(1-carbamothioylcyclooctyl)-3-propylurea?
1-(1-carbamothioylcyclooctyl)-3-propylurea has a molecular weight of 271.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamothioylcyclooctyl)-3-propylurea is sourced from PubChem (CID 61122377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).