1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea

C16H29N3OS — CID 61122181

IUPAC1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea
SMILESNC(=S)C1(NC(=O)NC2CCCCC2)CCCCCCC1
InChIInChI=1S/C16H29N3OS/c17-14(21)16(11-7-2-1-3-8-12-16)19-15(20)18-13-9-5-4-6-10-13/h13H,1-12H2,(H2,17,21)(H2,18,19,20)
InChIKeyMZAWNZXKXUNGAP-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.39
Rot. Bonds3

About 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea

1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea (PubChem CID 61122181) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea
PubChem CID61122181
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea
SMILESNC(=S)C1(NC(=O)NC2CCCCC2)CCCCCCC1
InChIInChI=1S/C16H29N3OS/c17-14(21)16(11-7-2-1-3-8-12-16)19-15(20)18-13-9-5-4-6-10-13/h13H,1-12H2,(H2,17,21)(H2,18,19,20)
InChIKeyMZAWNZXKXUNGAP-UHFFFAOYSA-N
XLogP3.39
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.39
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-(cyclooctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61181425
N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
CID 80593957
1-cyclopentyl-3-(1-methylcyclohexyl)urea
CID 115631040
1-tert-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122375
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
N-(1-carbamothioylcyclooctyl)oxane-2-carboxamide
CID 62213540
N-(1-carbamothioylcyclohexyl)oxane-2-carboxamide
CID 62212995
1-(1-cyanocyclooctyl)-3-cyclohexylurea
CID 61124742
1-cyclopentyl-3-(1-methylcyclopropyl)urea
CID 115635212
1-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122376
1-(cyclopentylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 16791650
1-cyclobutyl-3-cyclohexylurea
CID 17217147

Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea?
The IUPAC name of 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea (CID 61122181) is 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea.
What is the SMILES notation for 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea?
The canonical SMILES for 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea is NC(=S)C1(NC(=O)NC2CCCCC2)CCCCCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea?
The InChIKey is MZAWNZXKXUNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c17-14(21)16(11-7-2-1-3-8-12-16)19-15(20)18-13-9-5-4-6-10-13/h13H,1-12H2,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea?
1-(1-carbamothioylcyclooctyl)-3-cyclohexylurea has a molecular weight of 311.50 g/mol, XLogP of 3.39, 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-cyclohexylurea is sourced from PubChem (CID 61122181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).