1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea

C18H27F3N5OS+ — CID 9187699

IUPAC1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
SMILESCCCCCNC(=S)NNC(=O)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C18H26F3N5OS/c1-2-3-4-9-22-17(28)25-24-16(27)13-7-10-26(11-8-13)15-6-5-14(12-23-15)18(19,20)21/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,27)(H2,22,25,28)/p+1
InChIKeyNKDDYFFJCCBZPF-UHFFFAOYSA-O
MW418.51 g/mol
LogP2.42
Rot. Bonds6

About 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea

1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea (PubChem CID 9187699) has the molecular formula C18H27F3N5OS+ and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
PubChem CID9187699
Molecular FormulaC18H27F3N5OS+
Molecular Weight418.51 g/mol
Exact Mass418.19
IUPAC Name1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
SMILESCCCCCNC(=S)NNC(=O)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C18H26F3N5OS/c1-2-3-4-9-22-17(28)25-24-16(27)13-7-10-26(11-8-13)15-6-5-14(12-23-15)18(19,20)21/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,27)(H2,22,25,28)/p+1
InChIKeyNKDDYFFJCCBZPF-UHFFFAOYSA-O
XLogP2.42
TPSA70.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9192577
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 163684755
N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9039747
N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9209608
N-(3-chloro-2-methylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9204233
methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate
CID 9427114
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9035725
N-pentyl-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-4-carboxamide
CID 55718225
N-[4-(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9273449
N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9270705

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea?
The IUPAC name of 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea (CID 9187699) is 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea is CCCCCNC(=S)NNC(=O)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea?
The InChIKey is NKDDYFFJCCBZPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26F3N5OS/c1-2-3-4-9-22-17(28)25-24-16(27)13-7-10-26(11-8-13)15-6-5-14(12-23-15)18(19,20)21/h5-6,12-13H,2-4,7-11H2,1H3,(H,24,27)(H2,22,25,28)/p+1.
What are the key properties of 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea?
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea has a molecular weight of 418.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea is sourced from PubChem (CID 9187699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).