1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea

C11H21N3O2S — CID 9112498

IUPAC1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea
SMILESCC(C)CCNC(=S)NNC(=O)[C@H]1CCCO1
InChIInChI=1S/C11H21N3O2S/c1-8(2)5-6-12-11(17)14-13-10(15)9-4-3-7-16-9/h8-9H,3-7H2,1-2H3,(H,13,15)(H2,12,14,17)/t9-/m1/s1
InChIKeyCINZADTVJXPTGY-SECBINFHSA-N
MW259.37 g/mol
LogP0.71
Rot. Bonds4

About 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea

1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea (PubChem CID 9112498) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea
PubChem CID9112498
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea
SMILESCC(C)CCNC(=S)NNC(=O)[C@H]1CCCO1
InChIInChI=1S/C11H21N3O2S/c1-8(2)5-6-12-11(17)14-13-10(15)9-4-3-7-16-9/h8-9H,3-7H2,1-2H3,(H,13,15)(H2,12,14,17)/t9-/m1/s1
InChIKeyCINZADTVJXPTGY-SECBINFHSA-N
XLogP0.71
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea (CID 9112498) is 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea is CC(C)CCNC(=S)NNC(=O)[C@H]1CCCO1.
What is the InChIKey of 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea?
The InChIKey is CINZADTVJXPTGY-SECBINFHSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-8(2)5-6-12-11(17)14-13-10(15)9-4-3-7-16-9/h8-9H,3-7H2,1-2H3,(H,13,15)(H2,12,14,17)/t9-/m1/s1.
What are the key properties of 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea?
1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea has a molecular weight of 259.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[[(2R)-oxolane-2-carbonyl]amino]thiourea is sourced from PubChem (CID 9112498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).