N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide

C14H20FN3OS — CID 47510244

IUPACN-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide
SMILESCC(C)(C)NC(=S)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3OS/c1-14(2,3)18-13(20)17-9-8-16-12(19)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyXXBFQDFCTOHXPD-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.82
Rot. Bonds4

About N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide

N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide (PubChem CID 47510244) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide
PubChem CID47510244
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC NameN-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide
SMILESCC(C)(C)NC(=S)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FN3OS/c1-14(2,3)18-13(20)17-9-8-16-12(19)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyXXBFQDFCTOHXPD-UHFFFAOYSA-N
XLogP1.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751
N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
CID 47510248
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
4-N-tert-butyl-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 48847731
N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide
CID 162629945
4-N-tert-butyl-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 47437380
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 108538277
4-[3-[(4-fluorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357551

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide (CID 47510244) is N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide is CC(C)(C)NC(=S)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide?
The InChIKey is XXBFQDFCTOHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-14(2,3)18-13(20)17-9-8-16-12(19)10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide?
N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide has a molecular weight of 297.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 47510244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).