1-butyl-3-(1-carbamothioylcyclooctyl)urea

C14H27N3OS — CID 61122376

IUPAC1-butyl-3-(1-carbamothioylcyclooctyl)urea
SMILESCCCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C14H27N3OS/c1-2-3-11-16-13(18)17-14(12(15)19)9-7-5-4-6-8-10-14/h2-11H2,1H3,(H2,15,19)(H2,16,17,18)
InChIKeyBBEHXCJBOMXMJN-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.85
Rot. Bonds5

About 1-butyl-3-(1-carbamothioylcyclooctyl)urea

1-butyl-3-(1-carbamothioylcyclooctyl)urea (PubChem CID 61122376) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-butyl-3-(1-carbamothioylcyclooctyl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-carbamothioylcyclooctyl)urea
PubChem CID61122376
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name1-butyl-3-(1-carbamothioylcyclooctyl)urea
SMILESCCCCNC(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C14H27N3OS/c1-2-3-11-16-13(18)17-14(12(15)19)9-7-5-4-6-8-10-14/h2-11H2,1H3,(H2,15,19)(H2,16,17,18)
InChIKeyBBEHXCJBOMXMJN-UHFFFAOYSA-N
XLogP2.85
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
1-(hexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 29006529
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
1-(hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531
N-(1-carbamothioylcyclopentyl)hexanamide
CID 61121113
1-tert-butyl-3-(1-carbamothioylcyclooctyl)urea
CID 61122375
N-(1-carbamothioylcycloheptyl)-2-propylpentanamide
CID 82984373
3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
CID 79162159
N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide
CID 107938915
N-(1-carbamothioylcyclooctyl)-2-ethoxyacetamide
CID 61123744
1-[3-(diethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61191866

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-carbamothioylcyclooctyl)urea?
The IUPAC name of 1-butyl-3-(1-carbamothioylcyclooctyl)urea (CID 61122376) is 1-butyl-3-(1-carbamothioylcyclooctyl)urea.
What is the SMILES notation for 1-butyl-3-(1-carbamothioylcyclooctyl)urea?
The canonical SMILES for 1-butyl-3-(1-carbamothioylcyclooctyl)urea is CCCCNC(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-butyl-3-(1-carbamothioylcyclooctyl)urea?
The InChIKey is BBEHXCJBOMXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-2-3-11-16-13(18)17-14(12(15)19)9-7-5-4-6-8-10-14/h2-11H2,1H3,(H2,15,19)(H2,16,17,18).
What are the key properties of 1-butyl-3-(1-carbamothioylcyclooctyl)urea?
1-butyl-3-(1-carbamothioylcyclooctyl)urea has a molecular weight of 285.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-carbamothioylcyclooctyl)urea is sourced from PubChem (CID 61122376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).