1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea

C15H15ClFN3O2S2 — CID 2206802

IUPAC1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NCc1ccco1
InChIInChI=1S/C15H15ClFN3O2S2/c16-12-4-1-5-13(17)11(12)8-24-9-14(21)19-20-15(23)18-7-10-3-2-6-22-10/h1-6H,7-9H2,(H,19,21)(H2,18,20,23)
InChIKeyZGPQDCPTKMHJON-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.00
Rot. Bonds6

About 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea

1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2206802) has the molecular formula C15H15ClFN3O2S2 and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID2206802
Molecular FormulaC15H15ClFN3O2S2
Molecular Weight387.89 g/mol
Exact Mass387.03
IUPAC Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NCc1ccco1
InChIInChI=1S/C15H15ClFN3O2S2/c16-12-4-1-5-13(17)11(12)8-24-9-14(21)19-20-15(23)18-7-10-3-2-6-22-10/h1-6H,7-9H2,(H,19,21)(H2,18,20,23)
InChIKeyZGPQDCPTKMHJON-UHFFFAOYSA-N
XLogP3.00
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8786927
2-(2-chloro-6-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 2161159
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168885
2-(2,6-dichlorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 2082030
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-ethylthiourea
CID 7964165
2-[(3-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168945
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397094
1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 2301974
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8656042
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-cyclohexylacetamide
CID 967744

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 2206802) is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea is O=C(CSCc1c(F)cccc1Cl)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZGPQDCPTKMHJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S2/c16-12-4-1-5-13(17)11(12)8-24-9-14(21)19-20-15(23)18-7-10-3-2-6-22-10/h1-6H,7-9H2,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea?
1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 387.89 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2206802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).