tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate

C19H35N5O2S — CID 111886249

IUPACtert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C(C)C)n1
InChIInChI=1S/C19H35N5O2S/c1-7-20-17(21-10-8-11-23-18(25)26-19(4,5)6)22-12-9-15-13-27-16(24-15)14(2)3/h13-14H,7-12H2,1-6H3,(H,23,25)(H2,20,21,22)
InChIKeySKUJSXAMMUMDQZ-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.28
Rot. Bonds9

About tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate (PubChem CID 111886249) has the molecular formula C19H35N5O2S and a molecular weight of 397.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
PubChem CID111886249
Molecular FormulaC19H35N5O2S
Molecular Weight397.59 g/mol
Exact Mass397.25
IUPAC Nametert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C(C)C)n1
InChIInChI=1S/C19H35N5O2S/c1-7-20-17(21-10-8-11-23-18(25)26-19(4,5)6)22-12-9-15-13-27-16(24-15)14(2)3/h13-14H,7-12H2,1-6H3,(H,23,25)(H2,20,21,22)
InChIKeySKUJSXAMMUMDQZ-UHFFFAOYSA-N
XLogP3.28
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111886654
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111607353
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111607352
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111348216
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111408609
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111664964
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111715924
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111662143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate (CID 111886249) is tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCc1csc(C(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate?
The InChIKey is SKUJSXAMMUMDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O2S/c1-7-20-17(21-10-8-11-23-18(25)26-19(4,5)6)22-12-9-15-13-27-16(24-15)14(2)3/h13-14H,7-12H2,1-6H3,(H,23,25)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate has a molecular weight of 397.59 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111886249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).