N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

C15H23N6O3S+ — CID 7313230

IUPACN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C15H22N6O3S/c1-2-3-17-15(25)21-8-6-20(7-9-21)5-4-16-10-11-12(22)18-14(24)19-13(11)23/h2,10-11H,1,3-9H2,(H,17,25)(H2,18,19,22,23,24)/p+1/b16-10+
InChIKeyJONBGUCBEQHTLB-MHWRWJLKSA-O
MW367.46 g/mol
LogP-2.70
Rot. Bonds6

About N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide

N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 7313230) has the molecular formula C15H23N6O3S+ and a molecular weight of 367.46 g/mol. Its IUPAC name is N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
PubChem CID7313230
Molecular FormulaC15H23N6O3S+
Molecular Weight367.46 g/mol
Exact Mass367.15
IUPAC NameN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
SMILESC=CCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C15H22N6O3S/c1-2-3-17-15(25)21-8-6-20(7-9-21)5-4-16-10-11-12(22)18-14(24)19-13(11)23/h2,10-11H,1,3-9H2,(H,17,25)(H2,18,19,22,23,24)/p+1/b16-10+
InChIKeyJONBGUCBEQHTLB-MHWRWJLKSA-O
XLogP-2.70
TPSA107.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide (CID 7313230) is N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is C=CCNC(=S)N1CC[NH+](CC/N=C/C2C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is JONBGUCBEQHTLB-MHWRWJLKSA-O. The full InChI is InChI=1S/C15H22N6O3S/c1-2-3-17-15(25)21-8-6-20(7-9-21)5-4-16-10-11-12(22)18-14(24)19-13(11)23/h2,10-11H,1,3-9H2,(H,17,25)(H2,18,19,22,23,24)/p+1/b16-10+.
What are the key properties of N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide?
N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 367.46 g/mol, XLogP of -2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7313230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).