S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate

C16H27NOS — CID 11243004

IUPACS-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESC=CC[C@]1(SC(=O)N(C(C)C)C(C)C)C=CCCC1
InChIInChI=1S/C16H27NOS/c1-6-10-16(11-8-7-9-12-16)19-15(18)17(13(2)3)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3/t16-/m0/s1
InChIKeyJKNZIIHOTMOXRA-INIZCTEOSA-N
MW281.47 g/mol
LogP5.01
Rot. Bonds5

About S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate

S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (PubChem CID 11243004) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
PubChem CID11243004
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameS-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESC=CC[C@]1(SC(=O)N(C(C)C)C(C)C)C=CCCC1
InChIInChI=1S/C16H27NOS/c1-6-10-16(11-8-7-9-12-16)19-15(18)17(13(2)3)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3/t16-/m0/s1
InChIKeyJKNZIIHOTMOXRA-INIZCTEOSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224639
S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224631
(1-ethenylcyclohex-2-en-1-yl) 2-methylpropanoate
CID 86205503
2-methyl-N,N-di(propan-2-yl)pent-4-enamide
CID 13197575
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
prop-2-enoyl 1-methylcyclohex-2-ene-1-carboxylate
CID 155678353
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978411
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
3-methoxy-3-pentan-3-ylcyclohexene
CID 155206055
2-hydroxy-2-[(1R)-1-methylcyclohex-2-en-1-yl]acetic acid
CID 131026802
N,N-dimethyl-1-prop-2-enylcyclopropane-1-carboxamide
CID 118166293

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (CID 11243004) is S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is C=CC[C@]1(SC(=O)N(C(C)C)C(C)C)C=CCCC1.
What is the InChIKey of S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The InChIKey is JKNZIIHOTMOXRA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-10-16(11-8-7-9-12-16)19-15(18)17(13(2)3)14(4)5/h6,8,11,13-14H,1,7,9-10,12H2,2-5H3/t16-/m0/s1.
What are the key properties of S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate has a molecular weight of 281.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 11243004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).