1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H19F3N4S2 — CID 7934391

IUPAC1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C18H19F3N4S2/c19-18(20,21)14-6-2-3-7-15(14)23-17(26)24-22-12-13-8-9-16(27-13)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11H2,(H2,23,24,26)/b22-12-
InChIKeyMAFZWARYFBGKKX-UUYOSTAYSA-N
MW412.51 g/mol
LogP5.08
Rot. Bonds4

About 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 7934391) has the molecular formula C18H19F3N4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID7934391
Molecular FormulaC18H19F3N4S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Name1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C18H19F3N4S2/c19-18(20,21)14-6-2-3-7-15(14)23-17(26)24-22-12-13-8-9-16(27-13)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11H2,(H2,23,24,26)/b22-12-
InChIKeyMAFZWARYFBGKKX-UUYOSTAYSA-N
XLogP5.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.08
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)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-(3,4-dimethoxyphenyl)-3-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]thiourea
CID 7956132
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
1-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2391067
4-chloro-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]benzamide
CID 9060165
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 7934391) is 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)N/N=C\c1ccc(N2CCCCC2)s1.
What is the InChIKey of 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MAFZWARYFBGKKX-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H19F3N4S2/c19-18(20,21)14-6-2-3-7-15(14)23-17(26)24-22-12-13-8-9-16(27-13)25-10-4-1-5-11-25/h2-3,6-9,12H,1,4-5,10-11H2,(H2,23,24,26)/b22-12-.
What are the key properties of 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 412.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 7934391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).