1,3-bis(3-methylbutyl)thiourea

C11H24N2S — CID 3777651

IUPAC1,3-bis(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NCCC(C)C
InChIInChI=1S/C11H24N2S/c1-9(2)5-7-12-11(14)13-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyNVKZZDBVTLSVKI-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.54
Rot. Bonds6

About 1,3-bis(3-methylbutyl)thiourea

1,3-bis(3-methylbutyl)thiourea (PubChem CID 3777651) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1,3-bis(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3-methylbutyl)thiourea
PubChem CID3777651
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1,3-bis(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NCCC(C)C
InChIInChI=1S/C11H24N2S/c1-9(2)5-7-12-11(14)13-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyNVKZZDBVTLSVKI-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3-bis(3-methylbutyl)thiourea?
The IUPAC name of 1,3-bis(3-methylbutyl)thiourea (CID 3777651) is 1,3-bis(3-methylbutyl)thiourea.
What is the SMILES notation for 1,3-bis(3-methylbutyl)thiourea?
The canonical SMILES for 1,3-bis(3-methylbutyl)thiourea is CC(C)CCNC(=S)NCCC(C)C.
What is the InChIKey of 1,3-bis(3-methylbutyl)thiourea?
The InChIKey is NVKZZDBVTLSVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-9(2)5-7-12-11(14)13-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of 1,3-bis(3-methylbutyl)thiourea?
1,3-bis(3-methylbutyl)thiourea has a molecular weight of 216.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methylbutyl)thiourea is sourced from PubChem (CID 3777651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).