(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

C9H13ClN6O2S — CID 10892077

IUPAC(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+
InChIKeyNRPCZWUIOZTKHN-FMIVXFBMSA-N
MW304.76 g/mol
LogP0.94
Rot. Bonds3

About (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 10892077) has the molecular formula C9H13ClN6O2S and a molecular weight of 304.76 g/mol. Its IUPAC name is (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID10892077
Molecular FormulaC9H13ClN6O2S
Molecular Weight304.76 g/mol
Exact Mass304.05
IUPAC Name(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+
InChIKeyNRPCZWUIOZTKHN-FMIVXFBMSA-N
XLogP0.94
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide (CID 10892077) is (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide is CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.
What is the InChIKey of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is NRPCZWUIOZTKHN-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H13ClN6O2S/c1-13-5-14(2)9(12-16(17)18)15(6-13)4-7-3-11-8(10)19-7/h3H,4-6H2,1-2H3/b12-9+.
What are the key properties of (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
(NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 304.76 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 10892077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).