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

C8H11Cl2IN2S — CID 88746839

IUPAC1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea
SMILESCC1(Cl)C=CC=C(Cl)C1I.NC(N)=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)
InChIKeyYBIIPFWSUNHDMD-UHFFFAOYSA-N
MW365.07 g/mol
LogP2.67
Rot. Bonds

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

1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea (PubChem CID 88746839) has the molecular formula C8H11Cl2IN2S and a molecular weight of 365.07 g/mol. Its IUPAC name is 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea.

Molecular Properties

Compound Name1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea
PubChem CID88746839
Molecular FormulaC8H11Cl2IN2S
Molecular Weight365.07 g/mol
Exact Mass363.91
IUPAC Name1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea
SMILESCC1(Cl)C=CC=C(Cl)C1I.NC(N)=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)
InChIKeyYBIIPFWSUNHDMD-UHFFFAOYSA-N
XLogP2.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 52.67
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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Related Compounds

CID 135616763
CID 135616763

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea?
The IUPAC name of 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea (CID 88746839) is 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea.
What is the SMILES notation for 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea?
The canonical SMILES for 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea is CC1(Cl)C=CC=C(Cl)C1I.NC(N)=S.
What is the InChIKey of 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea?
The InChIKey is YBIIPFWSUNHDMD-UHFFFAOYSA-N. 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).
What are the key properties of 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea?
1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea has a molecular weight of 365.07 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-6-iodo-5-methylcyclohexa-1,3-diene;thiourea is sourced from PubChem (CID 88746839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).