3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea

C10H17N4S+ — CID 87832195

IUPAC3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea
SMILESC=CCc1[nH]cc[n+]1CCCNC(N)=S
InChIInChI=1S/C10H16N4S/c1-2-4-9-12-6-8-14(9)7-3-5-13-10(11)15/h2,6,8H,1,3-5,7H2,(H3,11,13,15)/p+1
InChIKeyCFVPEAVARDUZHK-UHFFFAOYSA-O
MW225.34 g/mol
LogP0.25
Rot. Bonds6

About 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea

3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea (PubChem CID 87832195) has the molecular formula C10H17N4S+ and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea.

Molecular Properties

Compound Name3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea
PubChem CID87832195
Molecular FormulaC10H17N4S+
Molecular Weight225.34 g/mol
Exact Mass225.12
IUPAC Name3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea
SMILESC=CCc1[nH]cc[n+]1CCCNC(N)=S
InChIInChI=1S/C10H16N4S/c1-2-4-9-12-6-8-14(9)7-3-5-13-10(11)15/h2,6,8H,1,3-5,7H2,(H3,11,13,15)/p+1
InChIKeyCFVPEAVARDUZHK-UHFFFAOYSA-O
XLogP0.25
TPSA57.72 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea?
The IUPAC name of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea (CID 87832195) is 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea.
What is the SMILES notation for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea?
The canonical SMILES for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea is C=CCc1[nH]cc[n+]1CCCNC(N)=S.
What is the InChIKey of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea?
The InChIKey is CFVPEAVARDUZHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N4S/c1-2-4-9-12-6-8-14(9)7-3-5-13-10(11)15/h2,6,8H,1,3-5,7H2,(H3,11,13,15)/p+1.
What are the key properties of 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea?
3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea has a molecular weight of 225.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propylthiourea is sourced from PubChem (CID 87832195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).