1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea

C15H14FN3OS2 — CID 8942724

IUPAC1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cccs1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS2/c16-12-5-3-11(4-6-12)10-17-15(21)19-18-14(20)8-7-13-2-1-9-22-13/h1-9H,10H2,(H,18,20)(H2,17,19,21)/b8-7+
InChIKeyKSMYUBGENKTXCX-BQYQJAHWSA-N
MW335.43 g/mol
LogP2.60
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea (PubChem CID 8942724) has the molecular formula C15H14FN3OS2 and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
PubChem CID8942724
Molecular FormulaC15H14FN3OS2
Molecular Weight335.43 g/mol
Exact Mass335.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cccs1)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H14FN3OS2/c16-12-5-3-11(4-6-12)10-17-15(21)19-18-14(20)8-7-13-2-1-9-22-13/h1-9H,10H2,(H,18,20)(H2,17,19,21)/b8-7+
InChIKeyKSMYUBGENKTXCX-BQYQJAHWSA-N
XLogP2.60
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
N-[2-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 8942076
4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 24698656
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 9160587
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 8943041
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093
(2R)-2-(4-fluorophenoxy)-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]propanehydrazide
CID 9367846
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea (CID 8942724) is 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea is O=C(/C=C/c1cccs1)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
The InChIKey is KSMYUBGENKTXCX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14FN3OS2/c16-12-5-3-11(4-6-12)10-17-15(21)19-18-14(20)8-7-13-2-1-9-22-13/h1-9H,10H2,(H,18,20)(H2,17,19,21)/b8-7+.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea has a molecular weight of 335.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea is sourced from PubChem (CID 8942724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).