1,3-bis(prop-2-enyl)thiourea

C7H12N2S — CID 3034186

IUPAC1,3-bis(prop-2-enyl)thiourea
SMILESC=CCNC(=S)NCC=C
InChIInChI=1S/C7H12N2S/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
InChIKeyDZZWKUMHMSNBSG-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.82
Rot. Bonds4

About 1,3-bis(prop-2-enyl)thiourea

1,3-bis(prop-2-enyl)thiourea (PubChem CID 3034186) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)thiourea
PubChem CID3034186
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1,3-bis(prop-2-enyl)thiourea
SMILESC=CCNC(=S)NCC=C
InChIInChI=1S/C7H12N2S/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10)
InChIKeyDZZWKUMHMSNBSG-UHFFFAOYSA-N
XLogP0.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
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-bis(prop-2-enyl)thiourea?
The IUPAC name of 1,3-bis(prop-2-enyl)thiourea (CID 3034186) is 1,3-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 1,3-bis(prop-2-enyl)thiourea?
The canonical SMILES for 1,3-bis(prop-2-enyl)thiourea is C=CCNC(=S)NCC=C.
What is the InChIKey of 1,3-bis(prop-2-enyl)thiourea?
The InChIKey is DZZWKUMHMSNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-5-8-7(10)9-6-4-2/h3-4H,1-2,5-6H2,(H2,8,9,10).
What are the key properties of 1,3-bis(prop-2-enyl)thiourea?
1,3-bis(prop-2-enyl)thiourea has a molecular weight of 156.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 3034186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).