1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea

C9H15N3S — CID 110337362

IUPAC1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/C1CC=CCC1
InChIInChI=1S/C9H15N3S/c1-10-9(13)12-11-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H2,10,12,13)/b11-7+
InChIKeyLGSQRANUTLOVNY-YRNVUSSQSA-N
MW197.31 g/mol
LogP1.42
Rot. Bonds2

About 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea

1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea (PubChem CID 110337362) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea
PubChem CID110337362
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/C1CC=CCC1
InChIInChI=1S/C9H15N3S/c1-10-9(13)12-11-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H2,10,12,13)/b11-7+
InChIKeyLGSQRANUTLOVNY-YRNVUSSQSA-N
XLogP1.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
CID 3609168
methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate
CID 170856160
1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175894
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-N'-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]oxamide
CID 7809782
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-[(E)-cyclohex-3-en-1-ylmethylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337371
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215546
N-(cyclohex-3-en-1-ylmethylideneamino)-3,4,5-triethoxybenzamide
CID 4284362
5-bromo-N-[[(1R)-cyclohex-3-en-1-yl]methylideneamino]furan-2-carboxamide
CID 6744568
4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide
CID 6542114

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea (CID 110337362) is 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea is CNC(=S)N/N=C/C1CC=CCC1.
What is the InChIKey of 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea?
The InChIKey is LGSQRANUTLOVNY-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H15N3S/c1-10-9(13)12-11-7-8-5-3-2-4-6-8/h2-3,7-8H,4-6H2,1H3,(H2,10,12,13)/b11-7+.
What are the key properties of 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea?
1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea has a molecular weight of 197.31 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea is sourced from PubChem (CID 110337362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).