1,1-diethyl-3-propylthiourea

C8H18N2S — CID 19652944

IUPAC1,1-diethyl-3-propylthiourea
SMILESCCCNC(=S)N(CC)CC
InChIInChI=1S/C8H18N2S/c1-4-7-9-8(11)10(5-2)6-3/h4-7H2,1-3H3,(H,9,11)
InChIKeyCVNVVOBLQKPKCF-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.61
Rot. Bonds4

About 1,1-diethyl-3-propylthiourea

1,1-diethyl-3-propylthiourea (PubChem CID 19652944) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1,1-diethyl-3-propylthiourea.

Molecular Properties

Compound Name1,1-diethyl-3-propylthiourea
PubChem CID19652944
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1,1-diethyl-3-propylthiourea
SMILESCCCNC(=S)N(CC)CC
InChIInChI=1S/C8H18N2S/c1-4-7-9-8(11)10(5-2)6-3/h4-7H2,1-3H3,(H,9,11)
InChIKeyCVNVVOBLQKPKCF-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.61
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 1,1-diethyl-3-propylthiourea?
The IUPAC name of 1,1-diethyl-3-propylthiourea (CID 19652944) is 1,1-diethyl-3-propylthiourea.
What is the SMILES notation for 1,1-diethyl-3-propylthiourea?
The canonical SMILES for 1,1-diethyl-3-propylthiourea is CCCNC(=S)N(CC)CC.
What is the InChIKey of 1,1-diethyl-3-propylthiourea?
The InChIKey is CVNVVOBLQKPKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-4-7-9-8(11)10(5-2)6-3/h4-7H2,1-3H3,(H,9,11).
What are the key properties of 1,1-diethyl-3-propylthiourea?
1,1-diethyl-3-propylthiourea has a molecular weight of 174.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-propylthiourea is sourced from PubChem (CID 19652944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).