N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide

C21H22Cl3N3O5S — CID 2887322

IUPACN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(NC(=S)Nc2ccc(C(C)=O)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC
InChIInChI=1S/C21H22Cl3N3O5S/c1-11(28)12-5-7-14(8-6-12)25-20(33)27-19(21(22,23)24)26-18(29)13-9-15(30-2)17(32-4)16(10-13)31-3/h5-10,19H,1-4H3,(H,26,29)(H2,25,27,33)
InChIKeySQGHXZYTJWAUBM-UHFFFAOYSA-N
MW534.85 g/mol
LogP4.33
Rot. Bonds8

About N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide

N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide (PubChem CID 2887322) has the molecular formula C21H22Cl3N3O5S and a molecular weight of 534.85 g/mol. Its IUPAC name is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
PubChem CID2887322
Molecular FormulaC21H22Cl3N3O5S
Molecular Weight534.85 g/mol
Exact Mass533.03
IUPAC NameN-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(NC(=S)Nc2ccc(C(C)=O)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC
InChIInChI=1S/C21H22Cl3N3O5S/c1-11(28)12-5-7-14(8-6-12)25-20(33)27-19(21(22,23)24)26-18(29)13-9-15(30-2)17(32-4)16(10-13)31-3/h5-10,19H,1-4H3,(H,26,29)(H2,25,27,33)
InChIKeySQGHXZYTJWAUBM-UHFFFAOYSA-N
XLogP4.33
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.85
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-bromobenzamide
CID 4511301
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chlorobenzamide
CID 2887228
3,4,5-trimethoxy-N-[(1S)-2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 99662321
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841
butyl 4-[[2,2,2-trichloro-1-[(3,4-dimethoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 4560745
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444
3-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 30075808
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
4-methoxy-N-[2,2,2-trichloro-1-[(4-hexoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 5253789

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide (CID 2887322) is N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(NC(=S)Nc2ccc(C(C)=O)cc2)C(Cl)(Cl)Cl)cc(OC)c1OC.
What is the InChIKey of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is SQGHXZYTJWAUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O5S/c1-11(28)12-5-7-14(8-6-12)25-20(33)27-19(21(22,23)24)26-18(29)13-9-15(30-2)17(32-4)16(10-13)31-3/h5-10,19H,1-4H3,(H,26,29)(H2,25,27,33).
What are the key properties of N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide?
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 534.85 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2887322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).