carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene

C8H12Cl2IN2S+ — CID 135616763

IUPACcarbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC=C(Cl)C1I.NC([NH3+])=S
InChIInChI=1S/C7H7Cl2I.CH4N2S/c1-7(9)4-2-3-5(8)6(7)10;2-1(3)4/h2-4,6H,1H3;(H4,2,3,4)/p+1
InChIKeyYBIIPFWSUNHDMD-UHFFFAOYSA-O
MW366.08 g/mol
LogP1.95
Rot. Bonds

About carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene

carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene (PubChem CID 135616763) has the molecular formula C8H12Cl2IN2S+ and a molecular weight of 366.08 g/mol. Its IUPAC name is carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Namecarbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene
PubChem CID135616763
Molecular FormulaC8H12Cl2IN2S+
Molecular Weight366.08 g/mol
Exact Mass364.91
IUPAC Namecarbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene
SMILESCC1(Cl)C=CC=C(Cl)C1I.NC([NH3+])=S
InChIInChI=1S/C7H7Cl2I.CH4N2S/c1-7(9)4-2-3-5(8)6(7)10;2-1(3)4/h2-4,6H,1H3;(H4,2,3,4)/p+1
InChIKeyYBIIPFWSUNHDMD-UHFFFAOYSA-O
XLogP1.95
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene?
The IUPAC name of carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene (CID 135616763) is carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene?
The canonical SMILES for carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene is CC1(Cl)C=CC=C(Cl)C1I.NC([NH3+])=S.
What is the InChIKey of carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene?
The InChIKey is YBIIPFWSUNHDMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7Cl2I.CH4N2S/c1-7(9)4-2-3-5(8)6(7)10;2-1(3)4/h2-4,6H,1H3;(H4,2,3,4)/p+1.
What are the key properties of carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene?
carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene has a molecular weight of 366.08 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioylazanium;1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 135616763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).