(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one

C12H23N3OS — CID 3070458

IUPAC(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@@H](C)[C@H]1NC(=S)N(CCCN(C)C)C1=O
InChIInChI=1S/C12H23N3OS/c1-5-9(2)10-11(16)15(12(17)13-10)8-6-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,17)/t9-,10-/m1/s1
InChIKeyWISIUVFMEVODAQ-NXEZZACHSA-N
MW257.40 g/mol
LogP1.07
Rot. Bonds6

About (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one

(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3070458) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID3070458
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one
SMILESCC[C@@H](C)[C@H]1NC(=S)N(CCCN(C)C)C1=O
InChIInChI=1S/C12H23N3OS/c1-5-9(2)10-11(16)15(12(17)13-10)8-6-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,17)/t9-,10-/m1/s1
InChIKeyWISIUVFMEVODAQ-NXEZZACHSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylpropyl)-3-(2-propen-1-yl)-2-thioxo-4-imidazolidinone
CID 3032361
4-Imidazolidinone, 3-methyl-5-(2-methylpropyl)-2-thioxo-
CID 3034688
3-Cyclohexyl-5-methyl-2-thioxoimidazolidin-4-one
CID 2901363
3-Cyclohexyl-5-isopropyl-2-thioxo-imidazolidin-4-one
CID 3144189
3-Cyclohexyl-5-propyl-2-thioxo-imidazolidin-4-one
CID 3144190
5-Sec-butyl-3-cyclohexyl-2-thioxoimidazolidin-4-one
CID 3144202
3-Cyclohexyl-5-isobutyl-2-thioxoimidazolidin-4-one
CID 2900809
3-Allyl-5-sec-butyl-2-thioxoimidazolidin-4-one
CID 3028856
3-Cyclohexyl-5-ethyl-2-thioxoimidazolidin-4-one
CID 3144188
5-Butyl-3-cyclohexyl-2-thioxoimidazolidin-4-one
CID 5160429
4-Imidazolidinone, 3-ethyl-5-(2-methylpropyl)-2-thioxo-
CID 3039727
Hydantoin, 3-(3-(dimethylamino)propyl)-5-isopropyl-2-thio-
CID 3070456

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one (CID 3070458) is (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one is CC[C@@H](C)[C@H]1NC(=S)N(CCCN(C)C)C1=O.
What is the InChIKey of (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WISIUVFMEVODAQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-9(2)10-11(16)15(12(17)13-10)8-6-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,17)/t9-,10-/m1/s1.
What are the key properties of (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one?
(5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 257.40 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2R)-butan-2-yl]-3-[3-(dimethylamino)propyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3070458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).