1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea

C20H22N4OS2 — CID 3034586

IUPAC1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea
SMILESO=C1C(CCCCNC(=S)Nc2ccccc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)
InChIKeyBUPYRERCBPFRFM-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea

1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea (PubChem CID 3034586) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea
PubChem CID3034586
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea
SMILESO=C1C(CCCCNC(=S)Nc2ccccc2)NC(=S)N1c1ccccc1
InChIInChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)
InChIKeyBUPYRERCBPFRFM-UHFFFAOYSA-N
XLogP3.43
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea (CID 3034586) is 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea is O=C1C(CCCCNC(=S)Nc2ccccc2)NC(=S)N1c1ccccc1.
What is the InChIKey of 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea?
The InChIKey is BUPYRERCBPFRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26).
What are the key properties of 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea?
1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea has a molecular weight of 398.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-phenylthiourea is sourced from PubChem (CID 3034586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).