1,3-di(propan-2-yl)thiourea

C7H16N2S — CID 2758386

IUPAC1,3-di(propan-2-yl)thiourea
SMILESCC(C)NC(=S)NC(C)C
InChIInChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
InChIKeyKREOCUNMMFZOOS-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.27
Rot. Bonds2

About 1,3-di(propan-2-yl)thiourea

1,3-di(propan-2-yl)thiourea (PubChem CID 2758386) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)thiourea.

Molecular Properties

Compound Name1,3-di(propan-2-yl)thiourea
PubChem CID2758386
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name1,3-di(propan-2-yl)thiourea
SMILESCC(C)NC(=S)NC(C)C
InChIInChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)
InChIKeyKREOCUNMMFZOOS-UHFFFAOYSA-N
XLogP1.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.27
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-di(propan-2-yl)thiourea?
The IUPAC name of 1,3-di(propan-2-yl)thiourea (CID 2758386) is 1,3-di(propan-2-yl)thiourea.
What is the SMILES notation for 1,3-di(propan-2-yl)thiourea?
The canonical SMILES for 1,3-di(propan-2-yl)thiourea is CC(C)NC(=S)NC(C)C.
What is the InChIKey of 1,3-di(propan-2-yl)thiourea?
The InChIKey is KREOCUNMMFZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10).
What are the key properties of 1,3-di(propan-2-yl)thiourea?
1,3-di(propan-2-yl)thiourea has a molecular weight of 160.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)thiourea is sourced from PubChem (CID 2758386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).