1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea

C9H19N3S — CID 19652009

IUPAC1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCN(C)C
InChIInChI=1S/C9H19N3S/c1-4-6-10-9(13)11-7-5-8-12(2)3/h4H,1,5-8H2,2-3H3,(H2,10,11,13)
InChIKeyAVNMQGODHKUVMM-UHFFFAOYSA-N
MW201.34 g/mol
LogP0.59
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea

1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea (PubChem CID 19652009) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea
PubChem CID19652009
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCN(C)C
InChIInChI=1S/C9H19N3S/c1-4-6-10-9(13)11-7-5-8-12(2)3/h4H,1,5-8H2,2-3H3,(H2,10,11,13)
InChIKeyAVNMQGODHKUVMM-UHFFFAOYSA-N
XLogP0.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)propyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea (CID 19652009) is 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea?
The InChIKey is AVNMQGODHKUVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-4-6-10-9(13)11-7-5-8-12(2)3/h4H,1,5-8H2,2-3H3,(H2,10,11,13).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea?
1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea has a molecular weight of 201.34 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 19652009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).