1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

C20H23N3S — CID 4292478

IUPAC1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCCc1cccc(C)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1
InChIInChI=1S/C20H23N3S/c1-4-16-7-5-6-13(2)19(16)23-20(24)21-12-15-8-9-18-17(11-15)10-14(3)22-18/h5-11,22H,4,12H2,1-3H3,(H2,21,23,24)
InChIKeyFSISQBMENGWBNZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.83
Rot. Bonds4

About 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (PubChem CID 4292478) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
PubChem CID4292478
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCCc1cccc(C)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1
InChIInChI=1S/C20H23N3S/c1-4-16-7-5-6-13(2)19(16)23-20(24)21-12-15-8-9-18-17(11-15)10-14(3)22-18/h5-11,22H,4,12H2,1-3H3,(H2,21,23,24)
InChIKeyFSISQBMENGWBNZ-UHFFFAOYSA-N
XLogP4.83
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-(2,6-diethylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
CID 4220236
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-(2,6-diethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17263012
1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
3-chloro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096420
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194
4-fluoro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096418
1-(2-ethyl-6-methylphenyl)-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137060
1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
CID 166192902

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (CID 4292478) is 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is CCc1cccc(C)c1NC(=S)NCc1ccc2[nH]c(C)cc2c1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The InChIKey is FSISQBMENGWBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-4-16-7-5-6-13(2)19(16)23-20(24)21-12-15-8-9-18-17(11-15)10-14(3)22-18/h5-11,22H,4,12H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea has a molecular weight of 337.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is sourced from PubChem (CID 4292478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).