1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide

C16H22IN5S — CID 119159331

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCC(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I
InChIInChI=1S/C16H21N5S.HI/c1-10(2)15-21-20-14(22-15)9-18-16(17)19-13-7-6-11-4-3-5-12(11)8-13;/h6-8,10H,3-5,9H2,1-2H3,(H3,17,18,19);1H
InChIKeyKEUSAVRDDQSKLO-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.69
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 119159331) has the molecular formula C16H22IN5S and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID119159331
Molecular FormulaC16H22IN5S
Molecular Weight443.36 g/mol
Exact Mass443.06
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCC(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I
InChIInChI=1S/C16H21N5S.HI/c1-10(2)15-21-20-14(22-15)9-18-16(17)19-13-7-6-11-4-3-5-12(11)8-13;/h6-8,10H,3-5,9H2,1-2H3,(H3,17,18,19);1H
InChIKeyKEUSAVRDDQSKLO-UHFFFAOYSA-N
XLogP3.69
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078308
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120641
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111046213
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-ethylsulfonylthiophen-2-yl)methyl]guanidine
CID 120662448
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065935
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056448
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096431

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide (CID 119159331) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide is CC(C)c1nnc(C/N=C(\N)Nc2ccc3c(c2)CCC3)s1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KEUSAVRDDQSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S.HI/c1-10(2)15-21-20-14(22-15)9-18-16(17)19-13-7-6-11-4-3-5-12(11)8-13;/h6-8,10H,3-5,9H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 443.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119159331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).