3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane

C21H30F6N6O2S — CID 142944045

IUPAC3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane
SMILESCCC.[H]/N=C(OCCCN)/C(=N\S)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F6N6O2S.C3H8/c19-17(20,21)11-8-12(18(22,23)24)10-13(9-11)27-16(31)30-5-3-29(4-6-30)15(28-33)14(26)32-7-1-2-25;1-3-2/h8-10,26,33H,1-7,25H2,(H,27,31);3H2,1-2H3/b26-14-,28-15+;
InChIKeyWVCOHYGKYIRQTL-HDJUIRNMSA-N
MW544.57 g/mol
LogP4.88
Rot. Bonds4

About 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane

3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane (PubChem CID 142944045) has the molecular formula C21H30F6N6O2S and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane.

Molecular Properties

Compound Name3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane
PubChem CID142944045
Molecular FormulaC21H30F6N6O2S
Molecular Weight544.57 g/mol
Exact Mass544.21
IUPAC Name3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane
SMILESCCC.[H]/N=C(OCCCN)/C(=N\S)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H22F6N6O2S.C3H8/c19-17(20,21)11-8-12(18(22,23)24)10-13(9-11)27-16(31)30-5-3-29(4-6-30)15(28-33)14(26)32-7-1-2-25;1-3-2/h8-10,26,33H,1-7,25H2,(H,27,31);3H2,1-2H3/b26-14-,28-15+;
InChIKeyWVCOHYGKYIRQTL-HDJUIRNMSA-N
XLogP4.88
TPSA107.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]morpholine-4-carboxamide
CID 287049
Ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3779962
4-morpholin-4-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47031936
N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
CID 51126440
N-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypiperidine-1-carboxamide
CID 71895987
N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea
CID 72837851
1-Methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea
CID 21414067
N-[3,5-bis(trifluoromethyl)phenyl]-3-morpholin-4-ylazetidine-1-carboxamide
CID 23139988
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-oxo-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013817
4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013888
1-(4-Amino-2-(trifluoromethyl)phenyl)-3-(2-morpholinoethyl)urea
CID 59427886
[3-(Morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
CID 91432026

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane?
The IUPAC name of 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane (CID 142944045) is 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane.
What is the SMILES notation for 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane?
The canonical SMILES for 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane is CCC.[H]/N=C(OCCCN)/C(=N\S)N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane?
The InChIKey is WVCOHYGKYIRQTL-HDJUIRNMSA-N. The full InChI is InChI=1S/C18H22F6N6O2S.C3H8/c19-17(20,21)11-8-12(18(22,23)24)10-13(9-11)27-16(31)30-5-3-29(4-6-30)15(28-33)14(26)32-7-1-2-25;1-3-2/h8-10,26,33H,1-7,25H2,(H,27,31);3H2,1-2H3/b26-14-,28-15+;.
What are the key properties of 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane?
3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane has a molecular weight of 544.57 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl (2E)-2-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]-2-sulfanyliminoethanimidate;propane is sourced from PubChem (CID 142944045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).