3-tert-butyl-1,1-bis(2-methylpropyl)thiourea

C13H28N2S — CID 127513083

IUPAC3-tert-butyl-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)NC(C)(C)C
InChIInChI=1S/C13H28N2S/c1-10(2)8-15(9-11(3)4)12(16)14-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,14,16)
InChIKeyFIIKEHKDVNUAFY-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.27
Rot. Bonds4

About 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea

3-tert-butyl-1,1-bis(2-methylpropyl)thiourea (PubChem CID 127513083) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea.

Molecular Properties

Compound Name3-tert-butyl-1,1-bis(2-methylpropyl)thiourea
PubChem CID127513083
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name3-tert-butyl-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)NC(C)(C)C
InChIInChI=1S/C13H28N2S/c1-10(2)8-15(9-11(3)4)12(16)14-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,14,16)
InChIKeyFIIKEHKDVNUAFY-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea?
The IUPAC name of 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea (CID 127513083) is 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea.
What is the SMILES notation for 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea?
The canonical SMILES for 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea is CC(C)CN(CC(C)C)C(=S)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea?
The InChIKey is FIIKEHKDVNUAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-10(2)8-15(9-11(3)4)12(16)14-13(5,6)7/h10-11H,8-9H2,1-7H3,(H,14,16).
What are the key properties of 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea?
3-tert-butyl-1,1-bis(2-methylpropyl)thiourea has a molecular weight of 244.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-bis(2-methylpropyl)thiourea is sourced from PubChem (CID 127513083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).