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

C11H26N4S — CID 54335220

IUPAC1,3-bis(3-amino-3-methylbutyl)thiourea
SMILESCC(C)(N)CCNC(=S)NCCC(C)(C)N
InChIInChI=1S/C11H26N4S/c1-10(2,12)5-7-14-9(16)15-8-6-11(3,4)13/h5-8,12-13H2,1-4H3,(H2,14,15,16)
InChIKeyTUZOSNLBZZCDLD-UHFFFAOYSA-N
MW246.42 g/mol
LogP0.71
Rot. Bonds6

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

1,3-bis(3-amino-3-methylbutyl)thiourea (PubChem CID 54335220) has the molecular formula C11H26N4S and a molecular weight of 246.42 g/mol. Its IUPAC name is 1,3-bis(3-amino-3-methylbutyl)thiourea.

Molecular Properties

Compound Name1,3-bis(3-amino-3-methylbutyl)thiourea
PubChem CID54335220
Molecular FormulaC11H26N4S
Molecular Weight246.42 g/mol
Exact Mass246.19
IUPAC Name1,3-bis(3-amino-3-methylbutyl)thiourea
SMILESCC(C)(N)CCNC(=S)NCCC(C)(C)N
InChIInChI=1S/C11H26N4S/c1-10(2,12)5-7-14-9(16)15-8-6-11(3,4)13/h5-8,12-13H2,1-4H3,(H2,14,15,16)
InChIKeyTUZOSNLBZZCDLD-UHFFFAOYSA-N
XLogP0.71
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-amino-3-methylbutyl)thiourea?
The IUPAC name of 1,3-bis(3-amino-3-methylbutyl)thiourea (CID 54335220) is 1,3-bis(3-amino-3-methylbutyl)thiourea.
What is the SMILES notation for 1,3-bis(3-amino-3-methylbutyl)thiourea?
The canonical SMILES for 1,3-bis(3-amino-3-methylbutyl)thiourea is CC(C)(N)CCNC(=S)NCCC(C)(C)N.
What is the InChIKey of 1,3-bis(3-amino-3-methylbutyl)thiourea?
The InChIKey is TUZOSNLBZZCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4S/c1-10(2,12)5-7-14-9(16)15-8-6-11(3,4)13/h5-8,12-13H2,1-4H3,(H2,14,15,16).
What are the key properties of 1,3-bis(3-amino-3-methylbutyl)thiourea?
1,3-bis(3-amino-3-methylbutyl)thiourea has a molecular weight of 246.42 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-amino-3-methylbutyl)thiourea is sourced from PubChem (CID 54335220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).