1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea

C9H20N2S2 — CID 115635658

IUPAC1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
SMILESCCCNC(=S)NC(C)CCSC
InChIInChI=1S/C9H20N2S2/c1-4-6-10-9(12)11-8(2)5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyFBXSAEJYBFXMQI-UHFFFAOYSA-N
MW220.41 g/mol
LogP2.00
Rot. Bonds6

About 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea

1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea (PubChem CID 115635658) has the molecular formula C9H20N2S2 and a molecular weight of 220.41 g/mol. Its IUPAC name is 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea.

Molecular Properties

Compound Name1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
PubChem CID115635658
Molecular FormulaC9H20N2S2
Molecular Weight220.41 g/mol
Exact Mass220.11
IUPAC Name1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
SMILESCCCNC(=S)NC(C)CCSC
InChIInChI=1S/C9H20N2S2/c1-4-6-10-9(12)11-8(2)5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyFBXSAEJYBFXMQI-UHFFFAOYSA-N
XLogP2.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
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-(4-methylsulfanylbutan-2-yl)-3-propylthiourea?
The IUPAC name of 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea (CID 115635658) is 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea.
What is the SMILES notation for 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea?
The canonical SMILES for 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea is CCCNC(=S)NC(C)CCSC.
What is the InChIKey of 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea?
The InChIKey is FBXSAEJYBFXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S2/c1-4-6-10-9(12)11-8(2)5-7-13-3/h8H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea?
1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea has a molecular weight of 220.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea is sourced from PubChem (CID 115635658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).