1-(1-carbamothioylcyclooctyl)-3-ethylurea

C12H23N3OS — CID 61122567

IUPAC1-(1-carbamothioylcyclooctyl)-3-ethylurea
SMILESCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H23N3OS/c1-2-14-11(16)15-12(10(13)17)8-6-4-3-5-7-9-12/h2-9H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyCIMYKVAWPRQDFA-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.07
Rot. Bonds3

About 1-(1-carbamothioylcyclooctyl)-3-ethylurea

1-(1-carbamothioylcyclooctyl)-3-ethylurea (PubChem CID 61122567) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclooctyl)-3-ethylurea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclooctyl)-3-ethylurea
PubChem CID61122567
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-(1-carbamothioylcyclooctyl)-3-ethylurea
SMILESCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H23N3OS/c1-2-14-11(16)15-12(10(13)17)8-6-4-3-5-7-9-12/h2-9H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyCIMYKVAWPRQDFA-UHFFFAOYSA-N
XLogP2.07
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Carbamothioylcycloheptyl)-3-(2,2,2-trifluoroethyl)urea
CID 116012988
1-(1-Carbamothioylcyclooctyl)-3-(2,2,2-trifluoroethyl)urea
CID 116012994
1-(1-Carbamothioylcycloheptyl)-3-cyclopropylurea
CID 55103983
1-(1-Carbamothioylcyclooctyl)-3-cyclopropylurea
CID 55103984
(1-Carbamothioylcyclooctyl)urea
CID 61122180
1-(1-Carbamothioylcyclooctyl)-3-cyclohexylurea
CID 61122181
1-(1-Carbamothioylcyclooctyl)-3-propan-2-ylurea
CID 61122182
1-(1-Carbamothioylcyclohexyl)-3-propan-2-ylurea
CID 61122218
1-Butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea
CID 61122223
1-Tert-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122375
1-Butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122376
1-(1-Carbamothioylcyclooctyl)-3-propylurea
CID 61122377

Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamothioylcyclooctyl)-3-ethylurea?
The IUPAC name of 1-(1-carbamothioylcyclooctyl)-3-ethylurea (CID 61122567) is 1-(1-carbamothioylcyclooctyl)-3-ethylurea.
What is the SMILES notation for 1-(1-carbamothioylcyclooctyl)-3-ethylurea?
The canonical SMILES for 1-(1-carbamothioylcyclooctyl)-3-ethylurea is CCNC(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclooctyl)-3-ethylurea?
The InChIKey is CIMYKVAWPRQDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-2-14-11(16)15-12(10(13)17)8-6-4-3-5-7-9-12/h2-9H2,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(1-carbamothioylcyclooctyl)-3-ethylurea?
1-(1-carbamothioylcyclooctyl)-3-ethylurea has a molecular weight of 257.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamothioylcyclooctyl)-3-ethylurea is sourced from PubChem (CID 61122567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).