diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride

C16H25ClN5O3S+ — CID 159182840

IUPACdiethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
SMILESCC[NH+](CC)CCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C16H23N5O3S.ClH/c1-3-20(4-2)10-6-5-9-17-15(22)19-16-18-13-8-7-12(21(23)24)11-14(13)25-16;/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,22);1H/p+1
InChIKeyMTHFDERHQFTLHI-UHFFFAOYSA-O
MW402.93 g/mol
LogP2.45
Rot. Bonds9

About diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride

diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride (PubChem CID 159182840) has the molecular formula C16H25ClN5O3S+ and a molecular weight of 402.93 g/mol. Its IUPAC name is diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride.

Molecular Properties

Compound Namediethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
PubChem CID159182840
Molecular FormulaC16H25ClN5O3S+
Molecular Weight402.93 g/mol
Exact Mass402.14
IUPAC Namediethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
SMILESCC[NH+](CC)CCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C16H23N5O3S.ClH/c1-3-20(4-2)10-6-5-9-17-15(22)19-16-18-13-8-7-12(21(23)24)11-14(13)25-16;/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,22);1H/p+1
InChIKeyMTHFDERHQFTLHI-UHFFFAOYSA-O
XLogP2.45
TPSA101.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681280
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride?
The IUPAC name of diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride (CID 159182840) is diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride.
What is the SMILES notation for diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride?
The canonical SMILES for diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride is CC[NH+](CC)CCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.Cl.
What is the InChIKey of diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride?
The InChIKey is MTHFDERHQFTLHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N5O3S.ClH/c1-3-20(4-2)10-6-5-9-17-15(22)19-16-18-13-8-7-12(21(23)24)11-14(13)25-16;/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18,19,22);1H/p+1.
What are the key properties of diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride?
diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride has a molecular weight of 402.93 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride is sourced from PubChem (CID 159182840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).