4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide

C21H27N3O2S — CID 133230996

IUPAC4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1C
InChIInChI=1S/C21H27N3O2S/c1-14-6-11-19(12-15(14)2)26-13-16(3)22-21(27)23-18-9-7-17(8-10-18)20(25)24(4)5/h6-12,16H,13H2,1-5H3,(H2,22,23,27)
InChIKeyJLBJRXHWLHTDTR-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.76
Rot. Bonds6

About 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide

4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 133230996) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID133230996
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1C
InChIInChI=1S/C21H27N3O2S/c1-14-6-11-19(12-15(14)2)26-13-16(3)22-21(27)23-18-9-7-17(8-10-18)20(25)24(4)5/h6-12,16H,13H2,1-5H3,(H2,22,23,27)
InChIKeyJLBJRXHWLHTDTR-UHFFFAOYSA-N
XLogP3.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide (CID 133230996) is 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide is Cc1ccc(OCC(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is JLBJRXHWLHTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14-6-11-19(12-15(14)2)26-13-16(3)22-21(27)23-18-9-7-17(8-10-18)20(25)24(4)5/h6-12,16H,13H2,1-5H3,(H2,22,23,27).
What are the key properties of 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 385.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 133230996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).