methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate

C17H21N3O3S — CID 51962721

IUPACmethyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2cc(C)sc2C)c1
InChIInChI=1S/C17H21N3O3S/c1-10-8-15(12(3)24-10)11(2)18-16(21)19-13-6-5-7-14(9-13)20-17(22)23-4/h5-9,11H,1-4H3,(H,20,22)(H2,18,19,21)/t11-/m0/s1
InChIKeyROHFMZSGJLCQRA-NSHDSACASA-N
MW347.44 g/mol
LogP4.43
Rot. Bonds4

About methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate

methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate (PubChem CID 51962721) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
PubChem CID51962721
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2cc(C)sc2C)c1
InChIInChI=1S/C17H21N3O3S/c1-10-8-15(12(3)24-10)11(2)18-16(21)19-13-6-5-7-14(9-13)20-17(22)23-4/h5-9,11H,1-4H3,(H,20,22)(H2,18,19,21)/t11-/m0/s1
InChIKeyROHFMZSGJLCQRA-NSHDSACASA-N
XLogP4.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
CID 71897547
1-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-fluorophenyl)urea
CID 38885273
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795
1-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 27474756
methyl N-[3-(1-phenylethylamino)phenyl]carbamate
CID 60942216
methyl N-[3-[[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamoylamino]phenyl]carbamate
CID 138018560
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438204
methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 136571786
methyl N-[3-[1-(5-methylfuran-2-yl)ethylamino]phenyl]carbamate
CID 60942225
6-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyridine-2-carboxamide
CID 62239163
methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 113353843

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate (CID 51962721) is methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2cc(C)sc2C)c1.
What is the InChIKey of methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate?
The InChIKey is ROHFMZSGJLCQRA-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-10-8-15(12(3)24-10)11(2)18-16(21)19-13-6-5-7-14(9-13)20-17(22)23-4/h5-9,11H,1-4H3,(H,20,22)(H2,18,19,21)/t11-/m0/s1.
What are the key properties of methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate?
methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate has a molecular weight of 347.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 51962721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).