1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea

C16H13ClFN3OS — CID 9469163

IUPAC1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3OS/c17-12-4-8-14(9-5-12)19-16(23)21-20-15(22)10-3-11-1-6-13(18)7-2-11/h1-10H,(H,20,22)(H2,19,21,23)/b10-3+
InChIKeyMLMJGDKBVVNTAX-XCVCLJGOSA-N
MW349.82 g/mol
LogP3.51
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea

1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9469163) has the molecular formula C16H13ClFN3OS and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
PubChem CID9469163
Molecular FormulaC16H13ClFN3OS
Molecular Weight349.82 g/mol
Exact Mass349.05
IUPAC Name1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1ccc(F)cc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3OS/c17-12-4-8-14(9-5-12)19-16(23)21-20-15(22)10-3-11-1-6-13(18)7-2-11/h1-10H,(H,20,22)(H2,19,21,23)/b10-3+
InChIKeyMLMJGDKBVVNTAX-XCVCLJGOSA-N
XLogP3.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea (CID 9469163) is 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea is O=C(/C=C/c1ccc(F)cc1)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is MLMJGDKBVVNTAX-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H13ClFN3OS/c17-12-4-8-14(9-5-12)19-16(23)21-20-15(22)10-3-11-1-6-13(18)7-2-11/h1-10H,(H,20,22)(H2,19,21,23)/b10-3+.
What are the key properties of 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 349.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9469163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).