1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

C17H17F2N3S — CID 100769368

IUPAC1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C17H17F2N3S/c18-13-6-3-7-14(19)15(13)21-16(23)22-17(8-1-2-9-17)12-5-4-10-20-11-12/h3-7,10-11H,1-2,8-9H2,(H2,21,22,23)
InChIKeyOKZSRCAPNJPWTR-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.12
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (PubChem CID 100769368) has the molecular formula C17H17F2N3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
PubChem CID100769368
Molecular FormulaC17H17F2N3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C17H17F2N3S/c18-13-6-3-7-14(19)15(13)21-16(23)22-17(8-1-2-9-17)12-5-4-10-20-11-12/h3-7,10-11H,1-2,8-9H2,(H2,21,22,23)
InChIKeyOKZSRCAPNJPWTR-UHFFFAOYSA-N
XLogP4.12
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.12
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-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100771371
1-(2-fluorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766996
1-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100767019
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(2,6-difluorophenyl)-3-[1-(2-methoxyethyl)cyclopentyl]thiourea
CID 100769389
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(3-methyl-2-pyridinyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100771973
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100766675
1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100768081

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (CID 100769368) is 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea is Fc1cccc(F)c1NC(=S)NC1(c2cccnc2)CCCC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The InChIKey is OKZSRCAPNJPWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3S/c18-13-6-3-7-14(19)15(13)21-16(23)22-17(8-1-2-9-17)12-5-4-10-20-11-12/h3-7,10-11H,1-2,8-9H2,(H2,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea has a molecular weight of 333.41 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea is sourced from PubChem (CID 100769368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).