methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine

C15H16F3N3OS — CID 161415215

IUPACmethanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine
SMILESCCN/N=C\c1ccc(-c2ccc(C(F)(F)F)cc2)o1.NC=S
InChIInChI=1S/C14H13F3N2O.CH3NS/c1-2-18-19-9-12-7-8-13(20-12)10-3-5-11(6-4-10)14(15,16)17;2-1-3/h3-9,18H,2H2,1H3;1H,(H2,2,3)/b19-9-;
InChIKeyVVZMEINSCMJDRE-MYOVXYCFSA-N
MW343.37 g/mol
LogP3.81
Rot. Bonds4

About methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine

methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine (PubChem CID 161415215) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine.

Molecular Properties

Compound Namemethanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine
PubChem CID161415215
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Namemethanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine
SMILESCCN/N=C\c1ccc(-c2ccc(C(F)(F)F)cc2)o1.NC=S
InChIInChI=1S/C14H13F3N2O.CH3NS/c1-2-18-19-9-12-7-8-13(20-12)10-3-5-11(6-4-10)14(15,16)17;2-1-3/h3-9,18H,2H2,1H3;1H,(H2,2,3)/b19-9-;
InChIKeyVVZMEINSCMJDRE-MYOVXYCFSA-N
XLogP3.81
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.81
H-Bond Donors ≤ 52
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

1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 139431879
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245713
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596884
N-[1-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]ethyl]propan-1-amine
CID 63398755
2-[2,3,4,5,6-pentakis[5-[4-(trifluoromethyl)phenyl]furan-2-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]furan
CID 71615619
5-ethyl-3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962205
4-[5-[(E)-(hydrazinecarbonylhydrazinylidene)methyl]furan-2-yl]-N-methylbenzamide
CID 141475173
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
2-sulfanylidene-5-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]imidazolidin-4-one
CID 90178863

Frequently Asked Questions

What is the IUPAC name of methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine?
The IUPAC name of methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine (CID 161415215) is methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine.
What is the SMILES notation for methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine?
The canonical SMILES for methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine is CCN/N=C\c1ccc(-c2ccc(C(F)(F)F)cc2)o1.NC=S.
What is the InChIKey of methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine?
The InChIKey is VVZMEINSCMJDRE-MYOVXYCFSA-N. The full InChI is InChI=1S/C14H13F3N2O.CH3NS/c1-2-18-19-9-12-7-8-13(20-12)10-3-5-11(6-4-10)14(15,16)17;2-1-3/h3-9,18H,2H2,1H3;1H,(H2,2,3)/b19-9-;.
What are the key properties of methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine?
methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine has a molecular weight of 343.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioamide;N-[(Z)-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]ethanamine is sourced from PubChem (CID 161415215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).