1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H16F3N3S — CID 3615848

IUPAC1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C18H16F3N3S/c1-11-8-13-9-12(2-7-16(13)23-11)10-22-17(25)24-15-5-3-14(4-6-15)18(19,20)21/h2-9,23H,10H2,1H3,(H2,22,24,25)
InChIKeyORLPYWVVMQKWPH-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.98
Rot. Bonds3

About 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 3615848) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID3615848
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC Name1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C18H16F3N3S/c1-11-8-13-9-12(2-7-16(13)23-11)10-22-17(25)24-15-5-3-14(4-6-15)18(19,20)21/h2-9,23H,10H2,1H3,(H2,22,24,25)
InChIKeyORLPYWVVMQKWPH-UHFFFAOYSA-N
XLogP4.98
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.98
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-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
4-fluoro-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 5096418
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194
1,2-dimethyl-3-[(2-methyl-1H-indol-5-yl)methyl]guanidine
CID 166192902
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 3615848) is 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cc2cc(CNC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2[nH]1.
What is the InChIKey of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ORLPYWVVMQKWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-11-8-13-9-12(2-7-16(13)23-11)10-22-17(25)24-15-5-3-14(4-6-15)18(19,20)21/h2-9,23H,10H2,1H3,(H2,22,24,25).
What are the key properties of 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 363.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3615848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).