N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide

C17H15Cl3N4O4S — CID 1070692

IUPACN-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N4O4S/c1-28-13-8-7-11(24(26)27)9-12(13)21-16(29)23-15(17(18,19)20)22-14(25)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,22,25)(H2,21,23,29)
InChIKeyNCYZWTHXMZSLPI-UHFFFAOYSA-N
MW477.76 g/mol
LogP4.02
Rot. Bonds6

About N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide

N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 1070692) has the molecular formula C17H15Cl3N4O4S and a molecular weight of 477.76 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
PubChem CID1070692
Molecular FormulaC17H15Cl3N4O4S
Molecular Weight477.76 g/mol
Exact Mass475.99
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H15Cl3N4O4S/c1-28-13-8-7-11(24(26)27)9-12(13)21-16(29)23-15(17(18,19)20)22-14(25)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,22,25)(H2,21,23,29)
InChIKeyNCYZWTHXMZSLPI-UHFFFAOYSA-N
XLogP4.02
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.76
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide 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

2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
CID 3093600
1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
CID 3728853
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]morpholine-4-carboxamide
CID 45155592
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
4-chloro-N-[2,2,2-trichloro-1-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3381339
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
ethyl 2-[[2,2,2-trichloro-1-[(4-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839537
(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide
CID 10027451

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide (CID 1070692) is N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?
The InChIKey is NCYZWTHXMZSLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N4O4S/c1-28-13-8-7-11(24(26)27)9-12(13)21-16(29)23-15(17(18,19)20)22-14(25)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,22,25)(H2,21,23,29).
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide?
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 477.76 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 1070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).