2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide

C14H20FN3OS — CID 79512883

IUPAC2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C14H20FN3OS/c1-4-18(8-12(19)17-9(2)3)11-7-5-6-10(15)13(11)14(16)20/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyURWLSCVZWLPLDO-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.81
Rot. Bonds6

About 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide

2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide (PubChem CID 79512883) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
PubChem CID79512883
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)c1cccc(F)c1C(N)=S
InChIInChI=1S/C14H20FN3OS/c1-4-18(8-12(19)17-9(2)3)11-7-5-6-10(15)13(11)14(16)20/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyURWLSCVZWLPLDO-UHFFFAOYSA-N
XLogP1.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioyl-N-ethyl-5-methylanilino)-N-propan-2-ylacetamide
CID 62302942
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
2-(4-carbamothioyl-2-chloro-N-ethylanilino)-N-propan-2-ylacetamide
CID 63087465
2-[2-(aminomethyl)-3-bromo-N-ethylanilino]-N-propan-2-ylacetamide
CID 114879565
2-[3-chloro-N-ethyl-2-(hydroxymethyl)anilino]-N-propan-2-ylacetamide
CID 54986481
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
CID 43609385
2-[N-ethyl-2-(methylaminomethyl)anilino]-N-propan-2-ylacetamide
CID 54985902
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
2-(2-amino-N-ethyl-3-fluoroanilino)-N-ethylacetamide
CID 54986511
2-[4-(aminomethyl)-N-ethyl-3-fluoroanilino]-N-propan-2-ylacetamide
CID 115366775
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide (CID 79512883) is 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide?
The InChIKey is URWLSCVZWLPLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-4-18(8-12(19)17-9(2)3)11-7-5-6-10(15)13(11)14(16)20/h5-7,9H,4,8H2,1-3H3,(H2,16,20)(H,17,19).
What are the key properties of 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide?
2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide has a molecular weight of 297.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-N-ethyl-3-fluoroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 79512883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).