1-(1-cyclopropylethyl)-1,3-dimethylthiourea

C8H16N2S — CID 115577713

IUPAC1-(1-cyclopropylethyl)-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C(C)C1CC1
InChIInChI=1S/C8H16N2S/c1-6(7-4-5-7)10(3)8(11)9-2/h6-7H,4-5H2,1-3H3,(H,9,11)
InChIKeyQJVDPDOEUQNZRL-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.22
Rot. Bonds2

About 1-(1-cyclopropylethyl)-1,3-dimethylthiourea

1-(1-cyclopropylethyl)-1,3-dimethylthiourea (PubChem CID 115577713) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-1,3-dimethylthiourea
PubChem CID115577713
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-(1-cyclopropylethyl)-1,3-dimethylthiourea
SMILESCNC(=S)N(C)C(C)C1CC1
InChIInChI=1S/C8H16N2S/c1-6(7-4-5-7)10(3)8(11)9-2/h6-7H,4-5H2,1-3H3,(H,9,11)
InChIKeyQJVDPDOEUQNZRL-UHFFFAOYSA-N
XLogP1.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.22
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-cyclopropylethyl)-1,3-dimethylthiourea?
The IUPAC name of 1-(1-cyclopropylethyl)-1,3-dimethylthiourea (CID 115577713) is 1-(1-cyclopropylethyl)-1,3-dimethylthiourea.
What is the SMILES notation for 1-(1-cyclopropylethyl)-1,3-dimethylthiourea?
The canonical SMILES for 1-(1-cyclopropylethyl)-1,3-dimethylthiourea is CNC(=S)N(C)C(C)C1CC1.
What is the InChIKey of 1-(1-cyclopropylethyl)-1,3-dimethylthiourea?
The InChIKey is QJVDPDOEUQNZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-6(7-4-5-7)10(3)8(11)9-2/h6-7H,4-5H2,1-3H3,(H,9,11).
What are the key properties of 1-(1-cyclopropylethyl)-1,3-dimethylthiourea?
1-(1-cyclopropylethyl)-1,3-dimethylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-1,3-dimethylthiourea is sourced from PubChem (CID 115577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).