1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea

C18H18FN3S — CID 43952983

IUPAC1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
SMILESCc1[nH]c2ccc(F)cc2c1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18FN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23)
InChIKeyCVEDONPUTLNTRL-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea

1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea (PubChem CID 43952983) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
PubChem CID43952983
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
SMILESCc1[nH]c2ccc(F)cc2c1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C18H18FN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23)
InChIKeyCVEDONPUTLNTRL-UHFFFAOYSA-N
XLogP4.14
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 1494111
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2-phenoxyacetamide
CID 113085913
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]pentanamide
CID 113085879
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 12005981
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
N-ethyl-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 82494090
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 4189889
2-(4-chlorophenyl)-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 113085910
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]propan-2-amine
CID 82496402
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea (CID 43952983) is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea is Cc1[nH]c2ccc(F)cc2c1CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea?
The InChIKey is CVEDONPUTLNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-12-15(16-11-13(19)7-8-17(16)21-12)9-10-20-18(23)22-14-5-3-2-4-6-14/h2-8,11,21H,9-10H2,1H3,(H2,20,22,23).
What are the key properties of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea?
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea has a molecular weight of 327.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 43952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).