tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate

C14H28N4O2S — CID 87855894

IUPACtert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
SMILESCN(C)/C=N/C(=S)NCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O2S/c1-14(2,3)20-13(19)18(6)10-8-7-9-15-12(21)16-11-17(4)5/h11H,7-10H2,1-6H3,(H,15,21)/b16-11+
InChIKeyALFAEOYQHCTQTP-LFIBNONCSA-N
MW316.47 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate

tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate (PubChem CID 87855894) has the molecular formula C14H28N4O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
PubChem CID87855894
Molecular FormulaC14H28N4O2S
Molecular Weight316.47 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
SMILESCN(C)/C=N/C(=S)NCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H28N4O2S/c1-14(2,3)20-13(19)18(6)10-8-7-9-15-12(21)16-11-17(4)5/h11H,7-10H2,1-6H3,(H,15,21)/b16-11+
InChIKeyALFAEOYQHCTQTP-LFIBNONCSA-N
XLogP2.10
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-(9-bromononyl)-N-methylcarbamate
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tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
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tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate (CID 87855894) is tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate is CN(C)/C=N/C(=S)NCCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate?
The InChIKey is ALFAEOYQHCTQTP-LFIBNONCSA-N. The full InChI is InChI=1S/C14H28N4O2S/c1-14(2,3)20-13(19)18(6)10-8-7-9-15-12(21)16-11-17(4)5/h11H,7-10H2,1-6H3,(H,15,21)/b16-11+.
What are the key properties of tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate?
tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate has a molecular weight of 316.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate is sourced from PubChem (CID 87855894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).