N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride

C10H14ClN3O3S — CID 150817892

IUPACN-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
SMILESCN(CCN(C)C(=O)Cl)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14ClN3O3S/c1-12(5-6-13(2)10(11)15)7-8-3-4-9(18-8)14(16)17/h3-4H,5-7H2,1-2H3
InChIKeyKJGZFLJSXRIBSM-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.38
Rot. Bonds6

About N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride

N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride (PubChem CID 150817892) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
PubChem CID150817892
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC NameN-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride
SMILESCN(CCN(C)C(=O)Cl)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H14ClN3O3S/c1-12(5-6-13(2)10(11)15)7-8-3-4-9(18-8)14(16)17/h3-4H,5-7H2,1-2H3
InChIKeyKJGZFLJSXRIBSM-UHFFFAOYSA-N
XLogP2.38
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
CID 104869633
2-(2-chloroethyl)-5-nitrothiophene
CID 130477140
2-[(4-methylphenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetamide
CID 176555418
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708
N-methyl-N-[(2-methylphenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 18113997
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
3-methyl-3-[(5-nitrothiophen-2-yl)methylamino]butanamide
CID 106095988

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride (CID 150817892) is N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride is CN(CCN(C)C(=O)Cl)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride?
The InChIKey is KJGZFLJSXRIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-12(5-6-13(2)10(11)15)7-8-3-4-9(18-8)14(16)17/h3-4H,5-7H2,1-2H3.
What are the key properties of N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride?
N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride has a molecular weight of 291.76 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl-[(5-nitrothiophen-2-yl)methyl]amino]ethyl]carbamoyl chloride is sourced from PubChem (CID 150817892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).