ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate

C15H17Cl2N3O3S — CID 2205360

IUPACethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C15H17Cl2N3O3S/c1-3-23-11(21)9-4-6-10(7-5-9)18-13(24)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m0/s1
InChIKeySCIBIESWQOCGJL-AWEZNQCLSA-N
MW390.29 g/mol
LogP2.76
Rot. Bonds4

About ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate

ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate (PubChem CID 2205360) has the molecular formula C15H17Cl2N3O3S and a molecular weight of 390.29 g/mol. Its IUPAC name is ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
PubChem CID2205360
Molecular FormulaC15H17Cl2N3O3S
Molecular Weight390.29 g/mol
Exact Mass389.04
IUPAC Nameethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(=O)[C@]2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C15H17Cl2N3O3S/c1-3-23-11(21)9-4-6-10(7-5-9)18-13(24)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m0/s1
InChIKeySCIBIESWQOCGJL-AWEZNQCLSA-N
XLogP2.76
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
CID 17388460
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-[[(3,4,5-triethoxybenzoyl)amino]carbamothioylamino]benzoate
CID 4282822
4-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 26636437
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
ethyl 4-[(4-methoxypiperidine-4-carbonyl)amino]benzoate
CID 119672458
ethyl 4-[(5-methyl-2-pyridinyl)carbamothioylamino]benzoate
CID 19686092
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate (CID 2205360) is ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(=O)[C@]2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate?
The InChIKey is SCIBIESWQOCGJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17Cl2N3O3S/c1-3-23-11(21)9-4-6-10(7-5-9)18-13(24)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,24)/t14-/m0/s1.
What are the key properties of ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate?
ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate has a molecular weight of 390.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate is sourced from PubChem (CID 2205360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).