2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid

C19H20N4O2S — CID 27331592

IUPAC2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc([C@@H]2CCCC/C2=N/NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H20N4O2S/c24-18(25)13-10-11-20-17(12-13)15-8-4-5-9-16(15)22-23-19(26)21-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,24,25)(H2,21,23,26)/b22-16-/t15-/m1/s1
InChIKeyDNRABLMEJVUCPH-QJIFYWSCSA-N
MW368.46 g/mol
LogP3.78
Rot. Bonds4

About 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid

2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid (PubChem CID 27331592) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid
PubChem CID27331592
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc([C@@H]2CCCC/C2=N/NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H20N4O2S/c24-18(25)13-10-11-20-17(12-13)15-8-4-5-9-16(15)22-23-19(26)21-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,24,25)(H2,21,23,26)/b22-16-/t15-/m1/s1
InChIKeyDNRABLMEJVUCPH-QJIFYWSCSA-N
XLogP3.78
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R,2Z)-2-[(2-chlorobenzoyl)hydrazinylidene]cyclohexyl]pyridine-4-carboxylic acid
CID 27331603
[(E)-[(2R)-2-pyridin-2-ylcyclohexylidene]amino]urea
CID 98151079
(NE)-N-[(2S)-2-pyridin-2-ylcyclohexylidene]hydroxylamine
CID 7058762
2-[(2R)-7-oxoazepan-2-yl]pyridine-4-carboxylic acid
CID 97033317
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
3,4,5-trimethoxy-N-[(Z)-[(2R)-2-phenylcyclohexylidene]amino]benzamide
CID 8974483
2-[(2S)-piperidin-2-yl]pyridine-4-carboxylic acid
CID 97046760
1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
CID 175010049
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-phenylbutanediamide
CID 5413708
1-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-phenylthiourea
CID 126555938
1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 74766382
N-phenyl-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081096

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid (CID 27331592) is 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc([C@@H]2CCCC/C2=N/NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid?
The InChIKey is DNRABLMEJVUCPH-QJIFYWSCSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18(25)13-10-11-20-17(12-13)15-8-4-5-9-16(15)22-23-19(26)21-14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,24,25)(H2,21,23,26)/b22-16-/t15-/m1/s1.
What are the key properties of 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid?
2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2Z)-2-(phenylcarbamothioylhydrazinylidene)cyclohexyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 27331592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).