cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide

C21H33N5OS — CID 173147690

IUPACcis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)CC(C=NNC(=S)NCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C21H33N5OS/c1-15(2)12-17(25-20(27)18-10-6-7-11-19(18)22)14-24-26-21(28)23-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,17-19H,6-7,10-13,22H2,1-2H3,(H,25,27)(H2,23,26,28)/t17?,18-,19+/m1/s1
InChIKeyURBMUFFZCITZQO-CPSIJMPNSA-N
MW403.60 g/mol
LogP2.68
Rot. Bonds8

About cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide

cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide (PubChem CID 173147690) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide
PubChem CID173147690
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Namecis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)CC(C=NNC(=S)NCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C21H33N5OS/c1-15(2)12-17(25-20(27)18-10-6-7-11-19(18)22)14-24-26-21(28)23-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,17-19H,6-7,10-13,22H2,1-2H3,(H,25,27)(H2,23,26,28)/t17?,18-,19+/m1/s1
InChIKeyURBMUFFZCITZQO-CPSIJMPNSA-N
XLogP2.68
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.68
H-Bond Donors ≤ 54
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

cis-(1R,2S)-2-amino-N-(1-hydroxyimino-4-methylpentan-2-yl)cyclohexane-1-carboxamide
CID 173147997
2-amino-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 79001242
(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)cyclohexane-1-carboxamide
CID 64824862
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
2-amino-N-[(1S)-1-phenylethyl]cyclopentane-1-carboxamide
CID 64851455
(1R,4Z,8S)-8-amino-N-benzylcyclooct-4-ene-1-carboxamide
CID 101368590
2-amino-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclohexane-1-carboxamide
CID 64822146
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014271
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
N-[(4-acetamidophenyl)methyl]-2-aminocyclopentane-1-carboxamide
CID 64822288

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide (CID 173147690) is cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide is CC(C)CC(C=NNC(=S)NCc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is URBMUFFZCITZQO-CPSIJMPNSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-15(2)12-17(25-20(27)18-10-6-7-11-19(18)22)14-24-26-21(28)23-13-16-8-4-3-5-9-16/h3-5,8-9,14-15,17-19H,6-7,10-13,22H2,1-2H3,(H,25,27)(H2,23,26,28)/t17?,18-,19+/m1/s1.
What are the key properties of cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide?
cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 403.60 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-amino-N-[1-(benzylcarbamothioylhydrazinylidene)-4-methylpentan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 173147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).