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

C15H22N6O3S — CID 7313231

IUPACN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(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)/b16-10+
InChIKeyJONBGUCBEQHTLB-MHWRWJLKSA-N
MW366.45 g/mol
LogP-1.28
Rot. Bonds6

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

N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide (PubChem CID 7313231) has the molecular formula C15H22N6O3S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
PubChem CID7313231
Molecular FormulaC15H22N6O3S
Molecular Weight366.45 g/mol
Exact Mass366.15
IUPAC NameN-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(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)/b16-10+
InChIKeyJONBGUCBEQHTLB-MHWRWJLKSA-N
XLogP-1.28
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(5R)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995333
(5R)-5-(2-piperidin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995334
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 6998198
5-(Butyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029524
5-(Ethyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029534
2-[(4,6-Dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7048884
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048885
N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 7313230
5-(2-Piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367077

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]piperazine-1-carbothioamide?
The IUPAC name of N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide (CID 7313231) is N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-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]piperazine-1-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide is C=CCNC(=S)N1CCN(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]piperazine-1-carbothioamide?
The InChIKey is JONBGUCBEQHTLB-MHWRWJLKSA-N. 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)/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]piperazine-1-carbothioamide?
N-prop-2-enyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazine-1-carbothioamide has a molecular weight of 366.45 g/mol, XLogP of -1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]piperazine-1-carbothioamide is sourced from PubChem (CID 7313231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).