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

C9H16N2S — CID 88745121

IUPAC1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea
SMILESC=CCN(C)C(=S)N(C)CC=C
InChIInChI=1S/C9H16N2S/c1-5-7-10(3)9(12)11(4)8-6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyCYUHRPAODOVFLD-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.51
Rot. Bonds4

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

1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea (PubChem CID 88745121) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea
PubChem CID88745121
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea
SMILESC=CCN(C)C(=S)N(C)CC=C
InChIInChI=1S/C9H16N2S/c1-5-7-10(3)9(12)11(4)8-6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyCYUHRPAODOVFLD-UHFFFAOYSA-N
XLogP1.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
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-1,3-bis(prop-2-enyl)thiourea?
The IUPAC name of 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea (CID 88745121) is 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea?
The canonical SMILES for 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea is C=CCN(C)C(=S)N(C)CC=C.
What is the InChIKey of 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea?
The InChIKey is CYUHRPAODOVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-5-7-10(3)9(12)11(4)8-6-2/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea?
1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea has a molecular weight of 184.31 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 88745121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).