(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid

C19H19F3N2O2S — CID 11165380

IUPAC(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid
SMILESCn1c([C@@H](CS)Cc2ccccc2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2S.C2HF3O2/c1-19-16-10-6-5-9-15(16)18-17(19)14(12-20)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-10,14,20H,11-12H2,1H3;(H,6,7)/t14-;/m1./s1
InChIKeyRWZTXRKPVMQPCS-PFEQFJNWSA-N
MW396.43 g/mol
LogP4.46
Rot. Bonds4

About (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid

(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid (PubChem CID 11165380) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid
PubChem CID11165380
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid
SMILESCn1c([C@@H](CS)Cc2ccccc2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2S.C2HF3O2/c1-19-16-10-6-5-9-15(16)18-17(19)14(12-20)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-10,14,20H,11-12H2,1H3;(H,6,7)/t14-;/m1./s1
InChIKeyRWZTXRKPVMQPCS-PFEQFJNWSA-N
XLogP4.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83976141
2-(1-methylbenzimidazol-2-yl)-3-pyridin-4-ylpropan-1-amine
CID 83976139
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 751118
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 4082682
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-phenylethyl]pyridine-4-carboxamide
CID 110204364
4-[3-amino-2-(1-methylbenzimidazol-2-yl)propyl]-N,N-dimethylaniline
CID 83976113
2,2-difluoro-2-[(S)-(1-methylbenzimidazol-2-yl)sulfinyl]acetic acid
CID 99983005
[(E)-3-phenylprop-2-enyl] 2-(1-methylbenzimidazol-2-yl)-3-phenylpropanoate
CID 102075734
1-(1-methylbenzimidazol-2-yl)-3-phenylpropan-2-ol
CID 79753827
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid (CID 11165380) is (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid is Cn1c([C@@H](CS)Cc2ccccc2)nc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid?
The InChIKey is RWZTXRKPVMQPCS-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H18N2S.C2HF3O2/c1-19-16-10-6-5-9-15(16)18-17(19)14(12-20)11-13-7-3-2-4-8-13;3-2(4,5)1(6)7/h2-10,14,20H,11-12H2,1H3;(H,6,7)/t14-;/m1./s1.
What are the key properties of (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid?
(2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylbenzimidazol-2-yl)-3-phenylpropane-1-thiol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11165380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).