3-(1-carbamothioylcyclooctyl)-1,1-diethylurea

C14H27N3OS — CID 79162159

IUPAC3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C14H27N3OS/c1-3-17(4-2)13(18)16-14(12(15)19)10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUSXCUTLRYGCOTO-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.81
Rot. Bonds4

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

3-(1-carbamothioylcyclooctyl)-1,1-diethylurea (PubChem CID 79162159) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
PubChem CID79162159
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C14H27N3OS/c1-3-17(4-2)13(18)16-14(12(15)19)10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUSXCUTLRYGCOTO-UHFFFAOYSA-N
XLogP2.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.81
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

3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
CID 79161664
3-(1-carbamothioylcyclooctyl)-1,1-dimethylurea
CID 79154076
1,1-diethyl-3-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]urea
CID 79161293
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
1-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]cycloheptane-1-carboxylic acid
CID 61449694
N-(1-carbamothioylcyclooctyl)-2-ethoxyacetamide
CID 61123744
N-(1-carbamothioylcycloheptyl)-2-propylpentanamide
CID 82984373
1-[[ethyl(propyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61195465
1-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122376
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329

Frequently Asked Questions

What is the IUPAC name of 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea?
The IUPAC name of 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea (CID 79162159) is 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea.
What is the SMILES notation for 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea?
The canonical SMILES for 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea is CCN(CC)C(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea?
The InChIKey is USXCUTLRYGCOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-3-17(4-2)13(18)16-14(12(15)19)10-8-6-5-7-9-11-14/h3-11H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 3-(1-carbamothioylcyclooctyl)-1,1-diethylurea?
3-(1-carbamothioylcyclooctyl)-1,1-diethylurea has a molecular weight of 285.46 g/mol, XLogP of 2.81, 4 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-diethylurea is sourced from PubChem (CID 79162159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).