N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide

C12H17Br2N3S — CID 80538901

IUPACN-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide
SMILESNN/C(=N\C1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2N3S/c13-9-7-10(18-11(9)14)12(17-15)16-8-5-3-1-2-4-6-8/h7-8H,1-6,15H2,(H,16,17)
InChIKeyUKQPVDPWNJZJLE-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.21
Rot. Bonds2

About N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide

N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide (PubChem CID 80538901) has the molecular formula C12H17Br2N3S and a molecular weight of 395.16 g/mol. Its IUPAC name is N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide.

Molecular Properties

Compound NameN-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide
PubChem CID80538901
Molecular FormulaC12H17Br2N3S
Molecular Weight395.16 g/mol
Exact Mass392.95
IUPAC NameN-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide
SMILESNN/C(=N\C1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2N3S/c13-9-7-10(18-11(9)14)12(17-15)16-8-5-3-1-2-4-6-8/h7-8H,1-6,15H2,(H,16,17)
InChIKeyUKQPVDPWNJZJLE-UHFFFAOYSA-N
XLogP4.21
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

N-amino-4,5-dibromo-N'-cyclopentylthiophene-2-carboximidamide
CID 80538881
N-amino-5-bromo-N'-cyclopropyl-4-methylthiophene-2-carboximidamide
CID 79996593
N-amino-N'-cyclohexylthieno[3,2-b]thiophene-5-carboximidamide
CID 80745333
N-amino-4-bromo-N'-cyclohexylbenzenecarboximidamide
CID 61363305
N-amino-4-bromo-3-chloro-N'-cyclohexylbenzenecarboximidamide
CID 81307820
N-amino-3-bromo-N'-cyclohexylthiophene-2-carboximidamide
CID 63796658
N-amino-3-bromo-N'-cycloheptyl-5-fluorobenzenecarboximidamide
CID 61360532
N-amino-N'-cyclohexyl-5-iodothiophene-3-carboximidamide
CID 79684408
4,5-dibromo-N-cycloheptylthiophene-2-carboxamide
CID 9217766
N-amino-3,4-dichloro-N'-cyclohexylbenzenecarboximidamide
CID 61361117
N-amino-N'-cyclohexyl-4-propan-2-ylbenzenecarboximidamide
CID 61361536
N-amino-N'-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboximidamide
CID 81261860

Frequently Asked Questions

What is the IUPAC name of N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide?
The IUPAC name of N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide (CID 80538901) is N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide.
What is the SMILES notation for N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide?
The canonical SMILES for N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide is NN/C(=N\C1CCCCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide?
The InChIKey is UKQPVDPWNJZJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N3S/c13-9-7-10(18-11(9)14)12(17-15)16-8-5-3-1-2-4-6-8/h7-8H,1-6,15H2,(H,16,17).
What are the key properties of N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide?
N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide has a molecular weight of 395.16 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4,5-dibromo-N'-cycloheptylthiophene-2-carboximidamide is sourced from PubChem (CID 80538901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).