1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea

C14H26N4S2 — CID 4206662

IUPAC1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea
SMILESC=CCNC(=S)NCCCCCCNC(=S)NCC=C
InChIInChI=1S/C14H26N4S2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h3-4H,1-2,5-12H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyHVULDNHWDPPDGQ-UHFFFAOYSA-N
MW314.52 g/mol
LogP1.85
Rot. Bonds11

About 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea

1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea (PubChem CID 4206662) has the molecular formula C14H26N4S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea
PubChem CID4206662
Molecular FormulaC14H26N4S2
Molecular Weight314.52 g/mol
Exact Mass314.16
IUPAC Name1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea
SMILESC=CCNC(=S)NCCCCCCNC(=S)NCC=C
InChIInChI=1S/C14H26N4S2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h3-4H,1-2,5-12H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyHVULDNHWDPPDGQ-UHFFFAOYSA-N
XLogP1.85
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 51.85
H-Bond Donors ≤ 54
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-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea (CID 4206662) is 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea is C=CCNC(=S)NCCCCCCNC(=S)NCC=C.
What is the InChIKey of 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea?
The InChIKey is HVULDNHWDPPDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S2/c1-3-9-15-13(19)17-11-7-5-6-8-12-18-14(20)16-10-4-2/h3-4H,1-2,5-12H2,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea?
1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea has a molecular weight of 314.52 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[6-(prop-2-enylcarbamothioylamino)hexyl]thiourea is sourced from PubChem (CID 4206662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).