1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

C18H34N6S2 — CID 4055551

IUPAC1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESC=CCNC(=S)NCCCN1CCN(CCCNC(=S)NCC=C)CC1
InChIInChI=1S/C18H34N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-4H,1-2,5-16H2,(H2,19,21,25)(H2,20,22,26)
InChIKeyPHHQSSFFLZNMTA-UHFFFAOYSA-N
MW398.65 g/mol
LogP0.68
Rot. Bonds12

About 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 4055551) has the molecular formula C18H34N6S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID4055551
Molecular FormulaC18H34N6S2
Molecular Weight398.65 g/mol
Exact Mass398.23
IUPAC Name1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESC=CCNC(=S)NCCCN1CCN(CCCNC(=S)NCC=C)CC1
InChIInChI=1S/C18H34N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-4H,1-2,5-16H2,(H2,19,21,25)(H2,20,22,26)
InChIKeyPHHQSSFFLZNMTA-UHFFFAOYSA-N
XLogP0.68
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 4055551) is 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is C=CCNC(=S)NCCCN1CCN(CCCNC(=S)NCC=C)CC1.
What is the InChIKey of 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is PHHQSSFFLZNMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-4H,1-2,5-16H2,(H2,19,21,25)(H2,20,22,26).
What are the key properties of 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 398.65 g/mol, XLogP of 0.68, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[3-[4-[3-(prop-2-enylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 4055551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).