1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C16H19F6N3S — CID 7177162

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3S/c1-2-25-5-3-4-13(25)9-23-14(26)24-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8,13H,2-5,9H2,1H3,(H2,23,24,26)/t13-/m1/s1
InChIKeyOSCQHJGENKSIMD-CYBMUJFWSA-N
MW399.40 g/mol
LogP4.49
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 7177162) has the molecular formula C16H19F6N3S and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID7177162
Molecular FormulaC16H19F6N3S
Molecular Weight399.40 g/mol
Exact Mass399.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3S/c1-2-25-5-3-4-13(25)9-23-14(26)24-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8,13H,2-5,9H2,1H3,(H2,23,24,26)/t13-/m1/s1
InChIKeyOSCQHJGENKSIMD-CYBMUJFWSA-N
XLogP4.49
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
CID 11991143
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
CID 42943839
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568286
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 7177162) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is OSCQHJGENKSIMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F6N3S/c1-2-25-5-3-4-13(25)9-23-14(26)24-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8,13H,2-5,9H2,1H3,(H2,23,24,26)/t13-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 399.40 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 7177162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).