[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea

C9H15N5O2S — CID 4310243

IUPAC[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea
SMILESCCCCC1(C=NNC(N)=S)NC(=O)NC1=O
InChIInChI=1S/C9H15N5O2S/c1-2-3-4-9(5-11-14-7(10)17)6(15)12-8(16)13-9/h5H,2-4H2,1H3,(H3,10,14,17)(H2,12,13,15,16)
InChIKeyYTKWGTJWXCPKBB-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.43
Rot. Bonds5

About [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea

[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea (PubChem CID 4310243) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea
PubChem CID4310243
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea
SMILESCCCCC1(C=NNC(N)=S)NC(=O)NC1=O
InChIInChI=1S/C9H15N5O2S/c1-2-3-4-9(5-11-14-7(10)17)6(15)12-8(16)13-9/h5H,2-4H2,1H3,(H3,10,14,17)(H2,12,13,15,16)
InChIKeyYTKWGTJWXCPKBB-UHFFFAOYSA-N
XLogP-0.43
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea?
The IUPAC name of [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea (CID 4310243) is [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea is CCCCC1(C=NNC(N)=S)NC(=O)NC1=O.
What is the InChIKey of [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea?
The InChIKey is YTKWGTJWXCPKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-2-3-4-9(5-11-14-7(10)17)6(15)12-8(16)13-9/h5H,2-4H2,1H3,(H3,10,14,17)(H2,12,13,15,16).
What are the key properties of [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea?
[(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea has a molecular weight of 257.32 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butyl-2,5-dioxoimidazolidin-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 4310243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).