[(2-iodo-6-methylphenyl)methylideneamino]thiourea

C9H10IN3S — CID 168536356

IUPAC[(2-iodo-6-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(I)c1C=NNC(N)=S
InChIInChI=1S/C9H10IN3S/c1-6-3-2-4-8(10)7(6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14)
InChIKeyDTKMVZKLXUPKKF-UHFFFAOYSA-N
MW319.17 g/mol
LogP1.77
Rot. Bonds2

About [(2-iodo-6-methylphenyl)methylideneamino]thiourea

[(2-iodo-6-methylphenyl)methylideneamino]thiourea (PubChem CID 168536356) has the molecular formula C9H10IN3S and a molecular weight of 319.17 g/mol. Its IUPAC name is [(2-iodo-6-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-iodo-6-methylphenyl)methylideneamino]thiourea
PubChem CID168536356
Molecular FormulaC9H10IN3S
Molecular Weight319.17 g/mol
Exact Mass318.96
IUPAC Name[(2-iodo-6-methylphenyl)methylideneamino]thiourea
SMILESCc1cccc(I)c1C=NNC(N)=S
InChIInChI=1S/C9H10IN3S/c1-6-3-2-4-8(10)7(6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14)
InChIKeyDTKMVZKLXUPKKF-UHFFFAOYSA-N
XLogP1.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-iodo-6-methylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-iodo-6-methylphenyl)methylideneamino]thiourea (CID 168536356) is [(2-iodo-6-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-iodo-6-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-iodo-6-methylphenyl)methylideneamino]thiourea is Cc1cccc(I)c1C=NNC(N)=S.
What is the InChIKey of [(2-iodo-6-methylphenyl)methylideneamino]thiourea?
The InChIKey is DTKMVZKLXUPKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN3S/c1-6-3-2-4-8(10)7(6)5-12-13-9(11)14/h2-5H,1H3,(H3,11,13,14).
What are the key properties of [(2-iodo-6-methylphenyl)methylideneamino]thiourea?
[(2-iodo-6-methylphenyl)methylideneamino]thiourea has a molecular weight of 319.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-iodo-6-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).