1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea

C18H16Cl2FN3OS — CID 9153751

IUPAC1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESO=C(/C=C/c1c(F)cccc1Cl)NNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3OS/c19-13-6-4-12(5-7-13)10-11-22-18(26)24-23-17(25)9-8-14-15(20)2-1-3-16(14)21/h1-9H,10-11H2,(H,23,25)(H2,22,24,26)/b9-8+
InChIKeyNYVBNVKDOXQRGO-CMDGGOBGSA-N
MW412.32 g/mol
LogP3.88
Rot. Bonds5

About 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea

1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 9153751) has the molecular formula C18H16Cl2FN3OS and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID9153751
Molecular FormulaC18H16Cl2FN3OS
Molecular Weight412.32 g/mol
Exact Mass411.04
IUPAC Name1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESO=C(/C=C/c1c(F)cccc1Cl)NNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3OS/c19-13-6-4-12(5-7-13)10-11-22-18(26)24-23-17(25)9-8-14-15(20)2-1-3-16(14)21/h1-9H,10-11H2,(H,23,25)(H2,22,24,26)/b9-8+
InChIKeyNYVBNVKDOXQRGO-CMDGGOBGSA-N
XLogP3.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.88
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

(E)-3-(2-chloro-6-fluorophenyl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 898247
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethylbenzohydrazide
CID 9377264
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 42912592
3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 9153751) is 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea is O=C(/C=C/c1c(F)cccc1Cl)NNC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is NYVBNVKDOXQRGO-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16Cl2FN3OS/c19-13-6-4-12(5-7-13)10-11-22-18(26)24-23-17(25)9-8-14-15(20)2-1-3-16(14)21/h1-9H,10-11H2,(H,23,25)(H2,22,24,26)/b9-8+.
What are the key properties of 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 412.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 9153751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).