S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate

C22H31NOS — CID 101224639

IUPACS-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)S[C@]1(C/C=C/c2ccccc2)C=CCCC1)C(C)C
InChIInChI=1S/C22H31NOS/c1-18(2)23(19(3)4)21(24)25-22(15-9-6-10-16-22)17-11-14-20-12-7-5-8-13-20/h5,7-9,11-15,18-19H,6,10,16-17H2,1-4H3/b14-11+/t22-/m1/s1
InChIKeyGFINEANNYHEYCD-YDYPUGOESA-N
MW357.56 g/mol
LogP6.54
Rot. Bonds6

About S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate

S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (PubChem CID 101224639) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameS-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
PubChem CID101224639
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC NameS-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)S[C@]1(C/C=C/c2ccccc2)C=CCCC1)C(C)C
InChIInChI=1S/C22H31NOS/c1-18(2)23(19(3)4)21(24)25-22(15-9-6-10-16-22)17-11-14-20-12-7-5-8-13-20/h5,7-9,11-15,18-19H,6,10,16-17H2,1-4H3/b14-11+/t22-/m1/s1
InChIKeyGFINEANNYHEYCD-YDYPUGOESA-N
XLogP6.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 56.54
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

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ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
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1-(3-phenylprop-2-enyl)-4-propylcyclohexane-1-carboxylic acid
CID 79423217
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
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2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
[(E)-3-(1,2-dimethylcyclopent-2-en-1-yl)prop-1-enyl]benzene
CID 138964219
cis-(1S,2R)-N-methyl-2-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]cyclopentan-1-amine
CID 129423562
N-cyclopropyl-2-(3-phenylprop-2-enylsulfonyl)propanamide
CID 131962739
N-methyl-N-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfinylpropanamide
CID 75407096
N-ethyl-2-methyl-N-[(Z)-3-phenylprop-2-enyl]butanamide
CID 122692160
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199

Frequently Asked Questions

What is the IUPAC name of S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate (CID 101224639) is S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)S[C@]1(C/C=C/c2ccccc2)C=CCCC1)C(C)C.
What is the InChIKey of S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
The InChIKey is GFINEANNYHEYCD-YDYPUGOESA-N. The full InChI is InChI=1S/C22H31NOS/c1-18(2)23(19(3)4)21(24)25-22(15-9-6-10-16-22)17-11-14-20-12-7-5-8-13-20/h5,7-9,11-15,18-19H,6,10,16-17H2,1-4H3/b14-11+/t22-/m1/s1.
What are the key properties of S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate?
S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate has a molecular weight of 357.56 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R)-1-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-yl] N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 101224639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).