S-undecyl N-cyclohexylcarbamothioate

C18H35NOS — CID 24809296

IUPACS-undecyl N-cyclohexylcarbamothioate
SMILESCCCCCCCCCCCSC(=O)NC1CCCCC1
InChIInChI=1S/C18H35NOS/c1-2-3-4-5-6-7-8-9-13-16-21-18(20)19-17-14-11-10-12-15-17/h17H,2-16H2,1H3,(H,19,20)
InChIKeyGOICPKKBGGRZKJ-UHFFFAOYSA-N
MW313.55 g/mol
LogP6.29
Rot. Bonds11

About S-undecyl N-cyclohexylcarbamothioate

S-undecyl N-cyclohexylcarbamothioate (PubChem CID 24809296) has the molecular formula C18H35NOS and a molecular weight of 313.55 g/mol. Its IUPAC name is S-undecyl N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameS-undecyl N-cyclohexylcarbamothioate
PubChem CID24809296
Molecular FormulaC18H35NOS
Molecular Weight313.55 g/mol
Exact Mass313.24
IUPAC NameS-undecyl N-cyclohexylcarbamothioate
SMILESCCCCCCCCCCCSC(=O)NC1CCCCC1
InChIInChI=1S/C18H35NOS/c1-2-3-4-5-6-7-8-9-13-16-21-18(20)19-17-14-11-10-12-15-17/h17H,2-16H2,1H3,(H,19,20)
InChIKeyGOICPKKBGGRZKJ-UHFFFAOYSA-N
XLogP6.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarbamic acid, thio-, S-ethyl ester
CID 161751
S-Octyl butylthiocarbamate
CID 362881
S-butyl N-octylcarbamothioate
CID 362882
S-butyl cyclohexylthiocarbamate
CID 13450214
S-dodecyl N-propylcarbamothioate
CID 306371
S-cyclohexyl N-cyclohexylcarbamothioate
CID 9837672
S-ethyl N-octylcarbamothioate
CID 13557088
S-dodecyl N-butylcarbamothioate
CID 14205211
S-(2-aminoethyl) N-cyclohexylcarbamothioate
CID 19851844
S-octadecyl N-butylcarbamothioate
CID 58663802
S-octadecyl N-[6-(octadecylsulfanylcarbonylamino)hexyl]carbamothioate
CID 58663817
S-ethyl N-(1-cyclohexylethyl)carbamothioate
CID 88708512

Frequently Asked Questions

What is the IUPAC name of S-undecyl N-cyclohexylcarbamothioate?
The IUPAC name of S-undecyl N-cyclohexylcarbamothioate (CID 24809296) is S-undecyl N-cyclohexylcarbamothioate.
What is the SMILES notation for S-undecyl N-cyclohexylcarbamothioate?
The canonical SMILES for S-undecyl N-cyclohexylcarbamothioate is CCCCCCCCCCCSC(=O)NC1CCCCC1.
What is the InChIKey of S-undecyl N-cyclohexylcarbamothioate?
The InChIKey is GOICPKKBGGRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NOS/c1-2-3-4-5-6-7-8-9-13-16-21-18(20)19-17-14-11-10-12-15-17/h17H,2-16H2,1H3,(H,19,20).
What are the key properties of S-undecyl N-cyclohexylcarbamothioate?
S-undecyl N-cyclohexylcarbamothioate has a molecular weight of 313.55 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-undecyl N-cyclohexylcarbamothioate is sourced from PubChem (CID 24809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).