N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide

C10H11FN4OS — CID 3001792

IUPACN-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNC(N)=S)cc1F
InChIInChI=1S/C10H11FN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)
InChIKeyLPOOMGIKZQEQHR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.95
Rot. Bonds3

About N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide

N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide (PubChem CID 3001792) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide
PubChem CID3001792
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC NameN-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=NNC(N)=S)cc1F
InChIInChI=1S/C10H11FN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)
InChIKeyLPOOMGIKZQEQHR-UHFFFAOYSA-N
XLogP0.95
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[[3-fluoro-4-[4-(3-fluorophenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572529
[4-[(carbamothioylhydrazinylidene)methyl]-2-methylphenyl]boronic acid
CID 168534349
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516

Frequently Asked Questions

What is the IUPAC name of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide (CID 3001792) is N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide is CC(=O)Nc1ccc(C=NNC(N)=S)cc1F.
What is the InChIKey of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide?
The InChIKey is LPOOMGIKZQEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17).
What are the key properties of N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide?
N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide has a molecular weight of 254.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(carbamothioylhydrazinylidene)methyl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 3001792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).