1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine

C7H6Cl2N6S — CID 104881890

IUPAC1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine
SMILESNN/C(N)=N/c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C7H6Cl2N6S/c8-2-1-3(9)5-6(15-16-14-5)4(2)12-7(10)13-11/h1H,11H2,(H3,10,12,13)
InChIKeyGHWMTUCGHJDSIT-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.13
Rot. Bonds1

About 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine

1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine (PubChem CID 104881890) has the molecular formula C7H6Cl2N6S and a molecular weight of 277.14 g/mol. Its IUPAC name is 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine
PubChem CID104881890
Molecular FormulaC7H6Cl2N6S
Molecular Weight277.14 g/mol
Exact Mass275.98
IUPAC Name1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine
SMILESNN/C(N)=N/c1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C7H6Cl2N6S/c8-2-1-3(9)5-6(15-16-14-5)4(2)12-7(10)13-11/h1H,11H2,(H3,10,12,13)
InChIKeyGHWMTUCGHJDSIT-UHFFFAOYSA-N
XLogP2.13
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-2-(2,6-dibromo-4-chlorophenyl)guanidine
CID 130484022
1-amino-2-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine
CID 116510535
1-amino-2-[2-chloro-6-(trifluoromethyl)phenyl]guanidine
CID 116510402
(2R)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3-dimethylbutanamide
CID 103928865
2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
CID 103388866
5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
CID 107375951
2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)triazol-4-amine
CID 116799298
propan-2-yl N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)carbamate
CID 116656414
tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
CID 103252570
3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 103033401
5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
CID 80843556

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine?
The IUPAC name of 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine (CID 104881890) is 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine?
The canonical SMILES for 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine is NN/C(N)=N/c1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine?
The InChIKey is GHWMTUCGHJDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N6S/c8-2-1-3(9)5-6(15-16-14-5)4(2)12-7(10)13-11/h1H,11H2,(H3,10,12,13).
What are the key properties of 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine?
1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine has a molecular weight of 277.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)guanidine is sourced from PubChem (CID 104881890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).