tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate

C14H20N6O2S2 — CID 18953788

IUPACtert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C14H20N6O2S2/c1-14(2,3)22-13(21)17-5-4-10-18-8(6-23-10)9-7-24-12(19-9)20-11(15)16/h6-7H,4-5H2,1-3H3,(H,17,21)(H4,15,16,19,20)
InChIKeyVLFVYIVIQVUSHR-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 18953788) has the molecular formula C14H20N6O2S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID18953788
Molecular FormulaC14H20N6O2S2
Molecular Weight368.49 g/mol
Exact Mass368.11
IUPAC Nametert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C14H20N6O2S2/c1-14(2,3)22-13(21)17-5-4-10-18-8(6-23-10)9-7-24-12(19-9)20-11(15)16/h6-7H,4-5H2,1-3H3,(H,17,21)(H4,15,16,19,20)
InChIKeyVLFVYIVIQVUSHR-UHFFFAOYSA-N
XLogP2.24
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 18953788) is tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is VLFVYIVIQVUSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S2/c1-14(2,3)22-13(21)17-5-4-10-18-8(6-23-10)9-7-24-12(19-9)20-11(15)16/h6-7H,4-5H2,1-3H3,(H,17,21)(H4,15,16,19,20).
What are the key properties of tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 368.49 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 18953788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).