cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid

C9H15N3O2S — CID 99995804

IUPACcis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@@](C)(C(=O)O)C/C1=N/NC(N)=S
InChIInChI=1S/C9H15N3O2S/c1-5-3-9(2,7(13)14)4-6(5)11-12-8(10)15/h5H,3-4H2,1-2H3,(H,13,14)(H3,10,12,15)/b11-6-/t5-,9-/m1/s1
InChIKeyDFTBNHNPRXBYBL-VWGKMGFHSA-N
MW229.30 g/mol
LogP0.70
Rot. Bonds2

About cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid

cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid (PubChem CID 99995804) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid
PubChem CID99995804
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namecis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid
SMILESC[C@@H]1C[C@@](C)(C(=O)O)C/C1=N/NC(N)=S
InChIInChI=1S/C9H15N3O2S/c1-5-3-9(2,7(13)14)4-6(5)11-12-8(10)15/h5H,3-4H2,1-2H3,(H,13,14)(H3,10,12,15)/b11-6-/t5-,9-/m1/s1
InChIKeyDFTBNHNPRXBYBL-VWGKMGFHSA-N
XLogP0.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(2,4,4-trimethylcyclopentylidene)amino]thiourea
CID 106664305
(3E)-3-methoxyimino-1,4-dimethylcyclopentane-1-carboxylic acid
CID 102568719
[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]thiourea
CID 7427347
[(3-methyl-2-oxocyclopentylidene)amino]thiourea
CID 71350983
[(3,5-dimethylcyclohexylidene)amino]thiourea
CID 65212363
[(2,2-dimethylcyclopentylidene)amino]thiourea
CID 79863322
[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea
CID 129430642
[[(5S)-3,3,5-trimethylcyclohexylidene]amino]urea
CID 6934624
[(E)-(3,3,5-trimethylcyclohexylidene)amino]urea
CID 6181691
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
[(Z)-[(1S,4R,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanylidene]amino]urea
CID 7380767
[[(3R)-3-methylcyclohexylidene]amino]thiourea
CID 124838605

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid (CID 99995804) is cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid is C[C@@H]1C[C@@](C)(C(=O)O)C/C1=N/NC(N)=S.
What is the InChIKey of cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid?
The InChIKey is DFTBNHNPRXBYBL-VWGKMGFHSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5-3-9(2,7(13)14)4-6(5)11-12-8(10)15/h5H,3-4H2,1-2H3,(H,13,14)(H3,10,12,15)/b11-6-/t5-,9-/m1/s1.
What are the key properties of cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid?
cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 99995804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).