1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea

C19H20F3N3S — CID 100771973

IUPAC1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESCc1cccnc1NC(=S)NC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C19H20F3N3S/c1-13-6-5-11-23-16(13)24-17(26)25-18(9-2-3-10-18)14-7-4-8-15(12-14)19(20,21)22/h4-8,11-12H,2-3,9-10H2,1H3,(H2,23,24,25,26)
InChIKeyHOWWRFWWAQESQH-UHFFFAOYSA-N
MW379.45 g/mol
LogP5.16
Rot. Bonds3

About 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea

1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (PubChem CID 100771973) has the molecular formula C19H20F3N3S and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
PubChem CID100771973
Molecular FormulaC19H20F3N3S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
SMILESCc1cccnc1NC(=S)NC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C19H20F3N3S/c1-13-6-5-11-23-16(13)24-17(26)25-18(9-2-3-10-18)14-7-4-8-15(12-14)19(20,21)22/h4-8,11-12H,2-3,9-10H2,1H3,(H2,23,24,25,26)
InChIKeyHOWWRFWWAQESQH-UHFFFAOYSA-N
XLogP5.16
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.16
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-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100766675
1-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100767019
1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100768081
1-(3-methoxy-2-pyridinyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100772660
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 127097884
1-(1-cyclopropylcyclopentyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 100772033
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
5-amino-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]benzamide
CID 120636519
N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methanesulfonamide
CID 71997220
2-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetamide;hydrochloride
CID 119806409
(Z)-2-cyano-3-[(3-methyl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826411
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100769368

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea (CID 100771973) is 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is Cc1cccnc1NC(=S)NC1(c2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
The InChIKey is HOWWRFWWAQESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3S/c1-13-6-5-11-23-16(13)24-17(26)25-18(9-2-3-10-18)14-7-4-8-15(12-14)19(20,21)22/h4-8,11-12H,2-3,9-10H2,1H3,(H2,23,24,25,26).
What are the key properties of 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea?
1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea has a molecular weight of 379.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea is sourced from PubChem (CID 100771973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).