3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea

C16H28N6S3 — CID 3038228

IUPAC3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea
SMILESC=CCNC(=S)NCCN(CCNC(=S)NCC=C)C(=S)NCC=C
InChIInChI=1S/C16H28N6S3/c1-4-7-17-14(23)19-10-12-22(16(25)21-9-6-3)13-11-20-15(24)18-8-5-2/h4-6H,1-3,7-13H2,(H,21,25)(H2,17,19,23)(H2,18,20,24)
InChIKeyIEYATMTTWRPNMI-UHFFFAOYSA-N
MW400.64 g/mol
LogP0.65
Rot. Bonds12

About 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea

3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea (PubChem CID 3038228) has the molecular formula C16H28N6S3 and a molecular weight of 400.64 g/mol. Its IUPAC name is 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea.

Molecular Properties

Compound Name3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea
PubChem CID3038228
Molecular FormulaC16H28N6S3
Molecular Weight400.64 g/mol
Exact Mass400.15
IUPAC Name3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea
SMILESC=CCNC(=S)NCCN(CCNC(=S)NCC=C)C(=S)NCC=C
InChIInChI=1S/C16H28N6S3/c1-4-7-17-14(23)19-10-12-22(16(25)21-9-6-3)13-11-20-15(24)18-8-5-2/h4-6H,1-3,7-13H2,(H,21,25)(H2,17,19,23)(H2,18,20,24)
InChIKeyIEYATMTTWRPNMI-UHFFFAOYSA-N
XLogP0.65
TPSA63.39 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea?
The IUPAC name of 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea (CID 3038228) is 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea.
What is the SMILES notation for 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea?
The canonical SMILES for 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea is C=CCNC(=S)NCCN(CCNC(=S)NCC=C)C(=S)NCC=C.
What is the InChIKey of 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea?
The InChIKey is IEYATMTTWRPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S3/c1-4-7-17-14(23)19-10-12-22(16(25)21-9-6-3)13-11-20-15(24)18-8-5-2/h4-6H,1-3,7-13H2,(H,21,25)(H2,17,19,23)(H2,18,20,24).
What are the key properties of 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea?
3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea has a molecular weight of 400.64 g/mol, XLogP of 0.65, 12 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea is sourced from PubChem (CID 3038228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).