N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide

C19H28FN3O2S — CID 59700830

IUPACN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1F
InChIInChI=1S/C19H28FN3O2S/c1-3-4-5-11-25-17-9-8-15(12-16(17)20)21-19(26)22-18(24)14-7-6-10-23(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,21,22,24,26)
InChIKeyUXOWWSQPNZARFD-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.55
Rot. Bonds7

About N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide (PubChem CID 59700830) has the molecular formula C19H28FN3O2S and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
PubChem CID59700830
Molecular FormulaC19H28FN3O2S
Molecular Weight381.52 g/mol
Exact Mass381.19
IUPAC NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1F
InChIInChI=1S/C19H28FN3O2S/c1-3-4-5-11-25-17-9-8-15(12-16(17)20)21-19(26)22-18(24)14-7-6-10-23(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,21,22,24,26)
InChIKeyUXOWWSQPNZARFD-UHFFFAOYSA-N
XLogP3.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 59700816
1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 11695947
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
[3-fluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]thiourea
CID 169358061
3-ethoxy-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 47749624
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 58792009

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide (CID 59700830) is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)C2CCCN(C)C2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is UXOWWSQPNZARFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2S/c1-3-4-5-11-25-17-9-8-15(12-16(17)20)21-19(26)22-18(24)14-7-6-10-23(2)13-14/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide?
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 59700830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).