tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate

C14H23N3O3S2 — CID 171625364

IUPACtert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate
SMILESCc1sc(SN(C)C)cc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O3S2/c1-9-10(7-12(21-9)22-17(5)6)16-11(18)8-15-13(19)20-14(2,3)4/h7H,8H2,1-6H3,(H,15,19)(H,16,18)
InChIKeyZVBZIKWDNBFUME-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 171625364) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID171625364
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Nametert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate
SMILESCc1sc(SN(C)C)cc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O3S2/c1-9-10(7-12(21-9)22-17(5)6)16-11(18)8-15-13(19)20-14(2,3)4/h7H,8H2,1-6H3,(H,15,19)(H,16,18)
InChIKeyZVBZIKWDNBFUME-UHFFFAOYSA-N
XLogP3.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
CID 142482224
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[2-[2-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917369
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
tert-butyl N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]carbamate
CID 86860346
tert-butyl N-[2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 164906992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate (CID 171625364) is tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate is Cc1sc(SN(C)C)cc1NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is ZVBZIKWDNBFUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-9-10(7-12(21-9)22-17(5)6)16-11(18)8-15-13(19)20-14(2,3)4/h7H,8H2,1-6H3,(H,15,19)(H,16,18).
What are the key properties of tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(dimethylaminosulfanyl)-2-methylthiophen-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 171625364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).