(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide

C18H16F3N5O2S — CID 138511594

IUPAC(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
SMILESN/C(S)=C/C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)28-14-7-5-12(6-8-14)24-10-25-17(23)11-1-3-13(4-2-11)26-16(27)9-15(22)29/h1-10,29H,22H2,(H,26,27)(H2,23,24,25)/b15-9-
InChIKeyDGENZGFMDHCOPL-DHDCSXOGSA-N
MW423.42 g/mol
LogP3.32
Rot. Bonds6

About (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide

(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (PubChem CID 138511594) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
PubChem CID138511594
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Name(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
SMILESN/C(S)=C/C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)28-14-7-5-12(6-8-14)24-10-25-17(23)11-1-3-13(4-2-11)26-16(27)9-15(22)29/h1-10,29H,22H2,(H,26,27)(H2,23,24,25)/b15-9-
InChIKeyDGENZGFMDHCOPL-DHDCSXOGSA-N
XLogP3.32
TPSA115.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511583
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
CID 123265014
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
(2E)-2-amino-2-hydroxyimino-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53274904
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide (CID 138511594) is (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is N/C(S)=C/C(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
The InChIKey is DGENZGFMDHCOPL-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c19-18(20,21)28-14-7-5-12(6-8-14)24-10-25-17(23)11-1-3-13(4-2-11)26-16(27)9-15(22)29/h1-10,29H,22H2,(H,26,27)(H2,23,24,25)/b15-9-.
What are the key properties of (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide?
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide has a molecular weight of 423.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 138511594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).