methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate

C9H14N2S2 — CID 170856160

IUPACmethyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/C1CC=CCC1
InChIInChI=1S/C9H14N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b10-7+
InChIKeyYORIXKNVBNPRFO-JXMROGBWSA-N
MW214.36 g/mol
LogP2.57
Rot. Bonds2

About methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate

methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate (PubChem CID 170856160) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate
PubChem CID170856160
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Namemethyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/C1CC=CCC1
InChIInChI=1S/C9H14N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b10-7+
InChIKeyYORIXKNVBNPRFO-JXMROGBWSA-N
XLogP2.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea
CID 110337362
[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]thiourea
CID 7750219
1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
CID 3609168
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-N'-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]oxamide
CID 7809782
1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175894
N'-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351479
N-(cyclohex-3-en-1-ylmethylideneamino)hexanamide
CID 5053331
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]octanamide
CID 98462475
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879163
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215546
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5390946
N-(cyclohex-3-en-1-ylmethylideneamino)-3,4,5-triethoxybenzamide
CID 4284362

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate (CID 170856160) is methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate is CSC(=S)N/N=C/C1CC=CCC1.
What is the InChIKey of methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate?
The InChIKey is YORIXKNVBNPRFO-JXMROGBWSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-13-9(12)11-10-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b10-7+.
What are the key properties of methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate?
methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate has a molecular weight of 214.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate is sourced from PubChem (CID 170856160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).