3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

C16H14N3O3S- — CID 7263257

IUPAC3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESC=CCNC(=S)N/N=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1
InChIInChI=1S/C16H15N3O3S/c1-2-8-17-16(23)19-18-10-13-6-7-14(22-13)11-4-3-5-12(9-11)15(20)21/h2-7,9-10H,1,8H2,(H,20,21)(H2,17,19,23)/p-1/b18-10-
InChIKeyXOMFADPWJDBWMH-ZDLGFXPLSA-M
MW328.37 g/mol
LogP1.29
Rot. Bonds6

About 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 7263257) has the molecular formula C16H14N3O3S- and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID7263257
Molecular FormulaC16H14N3O3S-
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESC=CCNC(=S)N/N=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1
InChIInChI=1S/C16H15N3O3S/c1-2-8-17-16(23)19-18-10-13-6-7-14(22-13)11-4-3-5-12(9-11)15(20)21/h2-7,9-10H,1,8H2,(H,20,21)(H2,17,19,23)/p-1/b18-10-
InChIKeyXOMFADPWJDBWMH-ZDLGFXPLSA-M
XLogP1.29
TPSA89.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
1-(4-fluorophenyl)-3-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 2725401
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 7263257) is 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is C=CCNC(=S)N/N=C\c1ccc(-c2cccc(C(=O)[O-])c2)o1.
What is the InChIKey of 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is XOMFADPWJDBWMH-ZDLGFXPLSA-M. The full InChI is InChI=1S/C16H15N3O3S/c1-2-8-17-16(23)19-18-10-13-6-7-14(22-13)11-4-3-5-12(9-11)15(20)21/h2-7,9-10H,1,8H2,(H,20,21)(H2,17,19,23)/p-1/b18-10-.
What are the key properties of 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 328.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).