2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine

C17H22FN5O2S — CID 87970667

IUPAC2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine
SMILESCCCCS(=O)(=O)n1cc(/C(=N\N=C(N)N)C2CC2)c2ccc(F)cc21
InChIInChI=1S/C17H22FN5O2S/c1-2-3-8-26(24,25)23-10-14(13-7-6-12(18)9-15(13)23)16(11-4-5-11)21-22-17(19)20/h6-7,9-11H,2-5,8H2,1H3,(H4,19,20,22)/b21-16-
InChIKeyKCZDJLCKQDBWDI-PGMHBOJBSA-N
MW379.46 g/mol
LogP2.15
Rot. Bonds7

About 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine

2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine (PubChem CID 87970667) has the molecular formula C17H22FN5O2S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine
PubChem CID87970667
Molecular FormulaC17H22FN5O2S
Molecular Weight379.46 g/mol
Exact Mass379.15
IUPAC Name2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine
SMILESCCCCS(=O)(=O)n1cc(/C(=N\N=C(N)N)C2CC2)c2ccc(F)cc21
InChIInChI=1S/C17H22FN5O2S/c1-2-3-8-26(24,25)23-10-14(13-7-6-12(18)9-15(13)23)16(11-4-5-11)21-22-17(19)20/h6-7,9-11H,2-5,8H2,1H3,(H4,19,20,22)/b21-16-
InChIKeyKCZDJLCKQDBWDI-PGMHBOJBSA-N
XLogP2.15
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine (CID 87970667) is 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine is CCCCS(=O)(=O)n1cc(/C(=N\N=C(N)N)C2CC2)c2ccc(F)cc21.
What is the InChIKey of 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine?
The InChIKey is KCZDJLCKQDBWDI-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H22FN5O2S/c1-2-3-8-26(24,25)23-10-14(13-7-6-12(18)9-15(13)23)16(11-4-5-11)21-22-17(19)20/h6-7,9-11H,2-5,8H2,1H3,(H4,19,20,22)/b21-16-.
What are the key properties of 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine?
2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine has a molecular weight of 379.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine is sourced from PubChem (CID 87970667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).