1,3-dimethyl-1-prop-2-enylthiourea

C6H12N2S — CID 13360325

IUPAC1,3-dimethyl-1-prop-2-enylthiourea
SMILESC=CCN(C)C(=S)NC
InChIInChI=1S/C6H12N2S/c1-4-5-8(3)6(9)7-2/h4H,1,5H2,2-3H3,(H,7,9)
InChIKeyUFKZXEDUGFMSGE-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.61
Rot. Bonds2

About 1,3-dimethyl-1-prop-2-enylthiourea

1,3-dimethyl-1-prop-2-enylthiourea (PubChem CID 13360325) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1,3-dimethyl-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-prop-2-enylthiourea
PubChem CID13360325
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1,3-dimethyl-1-prop-2-enylthiourea
SMILESC=CCN(C)C(=S)NC
InChIInChI=1S/C6H12N2S/c1-4-5-8(3)6(9)7-2/h4H,1,5H2,2-3H3,(H,7,9)
InChIKeyUFKZXEDUGFMSGE-UHFFFAOYSA-N
XLogP0.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-prop-2-enylthiourea?
The IUPAC name of 1,3-dimethyl-1-prop-2-enylthiourea (CID 13360325) is 1,3-dimethyl-1-prop-2-enylthiourea.
What is the SMILES notation for 1,3-dimethyl-1-prop-2-enylthiourea?
The canonical SMILES for 1,3-dimethyl-1-prop-2-enylthiourea is C=CCN(C)C(=S)NC.
What is the InChIKey of 1,3-dimethyl-1-prop-2-enylthiourea?
The InChIKey is UFKZXEDUGFMSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-4-5-8(3)6(9)7-2/h4H,1,5H2,2-3H3,(H,7,9).
What are the key properties of 1,3-dimethyl-1-prop-2-enylthiourea?
1,3-dimethyl-1-prop-2-enylthiourea has a molecular weight of 144.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-prop-2-enylthiourea is sourced from PubChem (CID 13360325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).