5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C9H8IN3OS — CID 130052804

IUPAC5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2nnc(N)s2)cc1I
InChIInChI=1S/C9H8IN3OS/c1-14-7-3-2-5(4-6(7)10)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13)
InChIKeyDFTLSWZUSMSKHE-UHFFFAOYSA-N
MW333.15 g/mol
LogP2.40
Rot. Bonds2

About 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 130052804) has the molecular formula C9H8IN3OS and a molecular weight of 333.15 g/mol. Its IUPAC name is 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID130052804
Molecular FormulaC9H8IN3OS
Molecular Weight333.15 g/mol
Exact Mass332.94
IUPAC Name5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(-c2nnc(N)s2)cc1I
InChIInChI=1S/C9H8IN3OS/c1-14-7-3-2-5(4-6(7)10)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13)
InChIKeyDFTLSWZUSMSKHE-UHFFFAOYSA-N
XLogP2.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
5-[(4-Methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 800231
4-(5-Amino-1,3,4-thiadiazol-2-yl)phenol
CID 936815
methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 748318
N-ethyl-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2174397
5-(4-Butoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659660
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
5-(4-Ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 792657
5-(3-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 819785
5-(2,3-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4366058
5-(4-Propoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659528

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 130052804) is 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(-c2nnc(N)s2)cc1I.
What is the InChIKey of 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DFTLSWZUSMSKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3OS/c1-14-7-3-2-5(4-6(7)10)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13).
What are the key properties of 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 333.15 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodo-4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 130052804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).