1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine

C12H13BrN4S — CID 116515626

IUPAC1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine
SMILESNN/C(=N\Cc1cc(Br)cs1)Nc1ccccc1
InChIInChI=1S/C12H13BrN4S/c13-9-6-11(18-8-9)7-15-12(17-14)16-10-4-2-1-3-5-10/h1-6,8H,7,14H2,(H2,15,16,17)
InChIKeyZWXBKMSIVSRXRV-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.94
Rot. Bonds3

About 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine

1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine (PubChem CID 116515626) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine
PubChem CID116515626
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine
SMILESNN/C(=N\Cc1cc(Br)cs1)Nc1ccccc1
InChIInChI=1S/C12H13BrN4S/c13-9-6-11(18-8-9)7-15-12(17-14)16-10-4-2-1-3-5-10/h1-6,8H,7,14H2,(H2,15,16,17)
InChIKeyZWXBKMSIVSRXRV-UHFFFAOYSA-N
XLogP2.94
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.94
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine?
The IUPAC name of 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine (CID 116515626) is 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine is NN/C(=N\Cc1cc(Br)cs1)Nc1ccccc1.
What is the InChIKey of 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine?
The InChIKey is ZWXBKMSIVSRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c13-9-6-11(18-8-9)7-15-12(17-14)16-10-4-2-1-3-5-10/h1-6,8H,7,14H2,(H2,15,16,17).
What are the key properties of 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine?
1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine has a molecular weight of 325.24 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(4-bromothiophen-2-yl)methyl]-3-phenylguanidine is sourced from PubChem (CID 116515626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).