3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one

C10H14N4OS — CID 902193

IUPAC3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nccn1CCCN1C(=O)CNC1=S
InChIInChI=1S/C10H14N4OS/c1-8-11-3-6-13(8)4-2-5-14-9(15)7-12-10(14)16/h3,6H,2,4-5,7H2,1H3,(H,12,16)
InChIKeyAJPRTZZJTUHVMM-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.30
Rot. Bonds4

About 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one

3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 902193) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID902193
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nccn1CCCN1C(=O)CNC1=S
InChIInChI=1S/C10H14N4OS/c1-8-11-3-6-13(8)4-2-5-14-9(15)7-12-10(14)16/h3,6H,2,4-5,7H2,1H3,(H,12,16)
InChIKeyAJPRTZZJTUHVMM-UHFFFAOYSA-N
XLogP0.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 71755995
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CID 71756552
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CID 5197470
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CID 56822577
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CID 72857971
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CID 84585087
CID 84585087

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one (CID 902193) is 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one is Cc1nccn1CCCN1C(=O)CNC1=S.
What is the InChIKey of 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AJPRTZZJTUHVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-8-11-3-6-13(8)4-2-5-14-9(15)7-12-10(14)16/h3,6H,2,4-5,7H2,1H3,(H,12,16).
What are the key properties of 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one?
3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 238.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylimidazol-1-yl)propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 902193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).