3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid

C14H17N3O2S — CID 16748618

IUPAC3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/NC(=S)NC2CCCC2)c1
InChIInChI=1S/C14H17N3O2S/c18-13(19)11-5-3-4-10(8-11)9-15-17-14(20)16-12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,18,19)(H2,16,17,20)/b15-9+
InChIKeyLRUWONHDOXMZKQ-OQLLNIDSSA-N
MW291.38 g/mol
LogP2.13
Rot. Bonds4

About 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid

3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid (PubChem CID 16748618) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
PubChem CID16748618
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1cccc(/C=N/NC(=S)NC2CCCC2)c1
InChIInChI=1S/C14H17N3O2S/c18-13(19)11-5-3-4-10(8-11)9-15-17-14(20)16-12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,18,19)(H2,16,17,20)/b15-9+
InChIKeyLRUWONHDOXMZKQ-OQLLNIDSSA-N
XLogP2.13
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.13
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

3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538710
1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536887
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135731239
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
N'-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclohexyloxamide
CID 94844326
1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136621681

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid (CID 16748618) is 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid is O=C(O)c1cccc(/C=N/NC(=S)NC2CCCC2)c1.
What is the InChIKey of 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The InChIKey is LRUWONHDOXMZKQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-13(19)11-5-3-4-10(8-11)9-15-17-14(20)16-12-6-1-2-7-12/h3-5,8-9,12H,1-2,6-7H2,(H,18,19)(H2,16,17,20)/b15-9+.
What are the key properties of 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid?
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 16748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).