N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide

C40H41Cl2N3OS — CID 159012818

IUPACN'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide
SMILESON/C(CC1CC=C(c2ccccc2)CC1)=N\c1cccc(Cl)c1.S=C(CC1CC=C(c2ccccc2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O.C20H20ClNS/c21-18-7-4-8-19(14-18)22-20(23-24)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;21-18-7-4-8-19(14-18)22-20(23)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-8,11,14-15,24H,9-10,12-13H2,(H,22,23);1-8,11,14-15H,9-10,12-13H2,(H,22,23)
InChIKeyJSSCCSAXGRVERU-UHFFFAOYSA-N
MW682.76 g/mol
LogP11.98
Rot. Bonds8

About N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide

N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide (PubChem CID 159012818) has the molecular formula C40H41Cl2N3OS and a molecular weight of 682.76 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide
PubChem CID159012818
Molecular FormulaC40H41Cl2N3OS
Molecular Weight682.76 g/mol
Exact Mass681.23
IUPAC NameN'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide
SMILESON/C(CC1CC=C(c2ccccc2)CC1)=N\c1cccc(Cl)c1.S=C(CC1CC=C(c2ccccc2)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O.C20H20ClNS/c21-18-7-4-8-19(14-18)22-20(23-24)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;21-18-7-4-8-19(14-18)22-20(23)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-8,11,14-15,24H,9-10,12-13H2,(H,22,23);1-8,11,14-15H,9-10,12-13H2,(H,22,23)
InChIKeyJSSCCSAXGRVERU-UHFFFAOYSA-N
XLogP11.98
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-(3-chlorophenyl)-N-hydroxy-2-(3-phenylcyclopentyl)ethanimidamide
CID 129051613
N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide
CID 118569589
N'-(3-chlorophenyl)-N-hydroxy-3-phenylpropanimidamide
CID 129074919
1-(3-chlorophenyl)-3-phenyliminourea
CID 10801288
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
1-(3-chlorophenyl)-3-hydroxy-2-[3-(1,3-oxazol-5-yl)phenyl]guanidine
CID 24860997
1-(3-chlorophenyl)-3-hydroxy-2-(2,2,2-trifluoroethyl)guanidine
CID 142736006
1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681094
(2S)-N-(3-chlorophenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636964
(3-chlorophenyl)carbamoyliminocarbamic acid
CID 69123741
2-[1-[2-(3-chloroanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611325
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467814

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide?
The IUPAC name of N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide (CID 159012818) is N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide is ON/C(CC1CC=C(c2ccccc2)CC1)=N\c1cccc(Cl)c1.S=C(CC1CC=C(c2ccccc2)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide?
The InChIKey is JSSCCSAXGRVERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.C20H20ClNS/c21-18-7-4-8-19(14-18)22-20(23-24)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;21-18-7-4-8-19(14-18)22-20(23)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-8,11,14-15,24H,9-10,12-13H2,(H,22,23);1-8,11,14-15H,9-10,12-13H2,(H,22,23).
What are the key properties of N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide?
N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide has a molecular weight of 682.76 g/mol, XLogP of 11.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide is sourced from PubChem (CID 159012818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).