3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea

C12H23N3OS — CID 79154076

IUPAC3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H23N3OS/c1-15(2)11(16)14-12(10(13)17)8-6-4-3-5-7-9-12/h3-9H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyAPKDDJIUMRWROV-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.03
Rot. Bonds2

About 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea

3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea (PubChem CID 79154076) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
PubChem CID79154076
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H23N3OS/c1-15(2)11(16)14-12(10(13)17)8-6-4-3-5-7-9-12/h3-9H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyAPKDDJIUMRWROV-UHFFFAOYSA-N
XLogP2.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
CID 79162159
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
1-tert-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122375
N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
CID 79161728
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
N-(1-carbamothioylcyclooctyl)-2-ethoxyacetamide
CID 61123744
N-(1-carbamothioylcycloheptyl)-2-propylpentanamide
CID 82984373
N-(1-carbamothioylcyclopentyl)-2,5-dimethylfuran-3-carboxamide
CID 61119528
1-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122376
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541

Frequently Asked Questions

What is the IUPAC name of 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea?
The IUPAC name of 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea (CID 79154076) is 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea?
The canonical SMILES for 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea is CN(C)C(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea?
The InChIKey is APKDDJIUMRWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-15(2)11(16)14-12(10(13)17)8-6-4-3-5-7-9-12/h3-9H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea?
3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea has a molecular weight of 257.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea is sourced from PubChem (CID 79154076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).