2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide

C21H21F2N5O2S — CID 163843398

IUPAC2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide
SMILESCC(N)=CC(=S)Nc1cc(NC2(C(N)=O)CC2c2ccccc2F)c(F)cc1C(N)=O
InChIInChI=1S/C21H21F2N5O2S/c1-10(24)6-18(31)27-16-8-17(15(23)7-12(16)19(25)29)28-21(20(26)30)9-13(21)11-4-2-3-5-14(11)22/h2-8,13,28H,9,24H2,1H3,(H2,25,29)(H2,26,30)(H,27,31)
InChIKeyQIGLNXLOBYMJHE-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.49
Rot. Bonds7

About 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide

2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide (PubChem CID 163843398) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide.

Molecular Properties

Compound Name2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide
PubChem CID163843398
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide
SMILESCC(N)=CC(=S)Nc1cc(NC2(C(N)=O)CC2c2ccccc2F)c(F)cc1C(N)=O
InChIInChI=1S/C21H21F2N5O2S/c1-10(24)6-18(31)27-16-8-17(15(23)7-12(16)19(25)29)28-21(20(26)30)9-13(21)11-4-2-3-5-14(11)22/h2-8,13,28H,9,24H2,1H3,(H2,25,29)(H2,26,30)(H,27,31)
InChIKeyQIGLNXLOBYMJHE-UHFFFAOYSA-N
XLogP2.49
TPSA136.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide?
The IUPAC name of 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide (CID 163843398) is 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide.
What is the SMILES notation for 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide?
The canonical SMILES for 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide is CC(N)=CC(=S)Nc1cc(NC2(C(N)=O)CC2c2ccccc2F)c(F)cc1C(N)=O.
What is the InChIKey of 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide?
The InChIKey is QIGLNXLOBYMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-10(24)6-18(31)27-16-8-17(15(23)7-12(16)19(25)29)28-21(20(26)30)9-13(21)11-4-2-3-5-14(11)22/h2-8,13,28H,9,24H2,1H3,(H2,25,29)(H2,26,30)(H,27,31).
What are the key properties of 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide?
2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide has a molecular weight of 445.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobut-2-enethioylamino)-4-[[1-carbamoyl-2-(2-fluorophenyl)cyclopropyl]amino]-5-fluorobenzamide is sourced from PubChem (CID 163843398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).