tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate

C12H21N3O2S — CID 66660839

IUPACtert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate
SMILES[H]/N=c1\sc(C)cn1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-9-8-15(10(13)18-9)7-5-6-14-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3,(H,14,16)/b13-10-
InChIKeyPMVJAQKZPPPMJB-RAXLEYEMSA-N
MW271.39 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate

tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate (PubChem CID 66660839) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate
PubChem CID66660839
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Nametert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate
SMILES[H]/N=c1\sc(C)cn1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O2S/c1-9-8-15(10(13)18-9)7-5-6-14-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3,(H,14,16)/b13-10-
InChIKeyPMVJAQKZPPPMJB-RAXLEYEMSA-N
XLogP2.25
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-2-sulfonic acid
CID 164578125
CID 154687839
CID 154687839
tert-butyl N-[3-[4-[(4-fluorophenyl)diazenyl]-2-methylimidazol-1-yl]propyl]carbamate
CID 142740624
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
CID 172838508
tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
CID 170489830
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[4-[4-carbonochloridimidoyl-5-(1-chloroethenylamino)imidazol-1-yl]butyl]carbamate
CID 155067163
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
CID 70163739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate (CID 66660839) is tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate is [H]/N=c1\sc(C)cn1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate?
The InChIKey is PMVJAQKZPPPMJB-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9-8-15(10(13)18-9)7-5-6-14-11(16)17-12(2,3)4/h8,13H,5-7H2,1-4H3,(H,14,16)/b13-10-.
What are the key properties of tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate?
tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate has a molecular weight of 271.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-imino-5-methyl-1,3-thiazol-3-yl)propyl]carbamate is sourced from PubChem (CID 66660839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).