1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea

C14H28N2OS — CID 17281428

IUPAC1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCC(C)N(C(=S)NCC1CCCO1)C(C)CC
InChIInChI=1S/C14H28N2OS/c1-5-11(3)16(12(4)6-2)14(18)15-10-13-8-7-9-17-13/h11-13H,5-10H2,1-4H3,(H,15,18)
InChIKeyWIUZWRPDCUZYRK-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.94
Rot. Bonds6

About 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea

1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17281428) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17281428
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCC(C)N(C(=S)NCC1CCCO1)C(C)CC
InChIInChI=1S/C14H28N2OS/c1-5-11(3)16(12(4)6-2)14(18)15-10-13-8-7-9-17-13/h11-13H,5-10H2,1-4H3,(H,15,18)
InChIKeyWIUZWRPDCUZYRK-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 17281428) is 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea is CCC(C)N(C(=S)NCC1CCCO1)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WIUZWRPDCUZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-5-11(3)16(12(4)6-2)14(18)15-10-13-8-7-9-17-13/h11-13H,5-10H2,1-4H3,(H,15,18).
What are the key properties of 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea?
1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 272.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17281428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).