1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea

C12H24N2OS — CID 103767960

IUPAC1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-4-7-13-12(16)14-10(2)11-5-8-15-9-6-11/h10-11H,3-9H2,1-2H3,(H2,13,14,16)
InChIKeyLQYLPKWWZOAERC-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.07
Rot. Bonds5

About 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea

1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea (PubChem CID 103767960) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea
PubChem CID103767960
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C12H24N2OS/c1-3-4-7-13-12(16)14-10(2)11-5-8-15-9-6-11/h10-11H,3-9H2,1-2H3,(H2,13,14,16)
InChIKeyLQYLPKWWZOAERC-UHFFFAOYSA-N
XLogP2.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea (CID 103767960) is 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea is CCCCNC(=S)NC(C)C1CCOCC1.
What is the InChIKey of 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The InChIKey is LQYLPKWWZOAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-4-7-13-12(16)14-10(2)11-5-8-15-9-6-11/h10-11H,3-9H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea?
1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea has a molecular weight of 244.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(oxan-4-yl)ethyl]thiourea is sourced from PubChem (CID 103767960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).