1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea

C17H14ClFN4OS — CID 8767861

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea
SMILESO=C(Cc1c[nH]c2ccccc12)NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN4OS/c18-13-8-11(5-6-14(13)19)21-17(25)23-22-16(24)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,20H,7H2,(H,22,24)(H2,21,23,25)
InChIKeyPCGARTQTZXOGCX-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.52
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea (PubChem CID 8767861) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea
PubChem CID8767861
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea
SMILESO=C(Cc1c[nH]c2ccccc12)NNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN4OS/c18-13-8-11(5-6-14(13)19)21-17(25)23-22-16(24)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,20H,7H2,(H,22,24)(H2,21,23,25)
InChIKeyPCGARTQTZXOGCX-UHFFFAOYSA-N
XLogP3.52
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-2-(1H-indol-3-yl)acetamide
CID 113047833
N-(3-chloro-4-fluorophenyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 113209314
2-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113165218
1-(3-chloro-4-fluorophenyl)-3-(1H-indol-3-yl)urea
CID 7616069
3-(2,4-dichlorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 35681432
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(1H-indol-3-yl)acetohydrazide
CID 24563218
N-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2-(1H-indol-3-yl)acetamide
CID 112998163
3-(3,4-difluorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 55616581
2-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]acetohydrazide
CID 31772931
1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
CID 8786836
1-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylurea
CID 5058781
N-(3,4-dihydroxyphenyl)-2-(1H-indol-3-yl)acetamide
CID 170716792

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea (CID 8767861) is 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea is O=C(Cc1c[nH]c2ccccc12)NNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea?
The InChIKey is PCGARTQTZXOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c18-13-8-11(5-6-14(13)19)21-17(25)23-22-16(24)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,20H,7H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea has a molecular weight of 376.84 g/mol, XLogP of 3.52, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8767861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).