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

C14H25NOS — CID 101224631

IUPACS-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)S[C@]1(C)C=CCCC1)C(C)C
InChIInChI=1S/C14H25NOS/c1-11(2)15(12(3)4)13(16)17-14(5)9-7-6-8-10-14/h7,9,11-12H,6,8,10H2,1-5H3/t14-/m1/s1
InChIKeyRFANOFOAIGUPGH-CQSZACIVSA-N
MW255.43 g/mol
LogP4.46
Rot. Bonds3

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

S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (PubChem CID 101224631) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
PubChem CID101224631
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC NameS-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)S[C@]1(C)C=CCCC1)C(C)C
InChIInChI=1S/C14H25NOS/c1-11(2)15(12(3)4)13(16)17-14(5)9-7-6-8-10-14/h7,9,11-12H,6,8,10H2,1-5H3/t14-/m1/s1
InChIKeyRFANOFOAIGUPGH-CQSZACIVSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.46
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-[(1S)-1-prop-2-enylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 11243004
S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
CID 101224639
2-hydroxy-2-[(1R)-1-methylcyclohex-2-en-1-yl]acetic acid
CID 131026802
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315
(1R,3S,8aR)-3-deuterio-8a-methyl-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-3a-ol
CID 136913170
1-(3-methylbutan-2-yl)cyclohex-2-en-1-ol
CID 126999290
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
5-methyl-N,N-di(propan-2-yl)-2H-furan-5-carboxamide
CID 10703724
1-pentan-2-ylcyclohex-2-en-1-ol
CID 107892794
(1Z)-6,6,9,9-tetramethylcyclododecene
CID 5462910
(2R)-2-[(1R)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one
CID 10999025
(2S)-2-[(1R)-1-methylcyclohex-2-en-1-yl]-1-morpholin-4-ylpropan-1-one
CID 100990997

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (CID 101224631) is S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)S[C@]1(C)C=CCCC1)C(C)C.
What is the InChIKey of S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The InChIKey is RFANOFOAIGUPGH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H25NOS/c1-11(2)15(12(3)4)13(16)17-14(5)9-7-6-8-10-14/h7,9,11-12H,6,8,10H2,1-5H3/t14-/m1/s1.
What are the key properties of S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate has a molecular weight of 255.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-methylcyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 101224631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).