tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate

C10H22N4O2S — CID 129112999

IUPACtert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(N)C(N)=S
InChIInChI=1S/C10H22N4O2S/c1-10(2,3)16-9(15)13-6-4-5-7-14(12)8(11)17/h4-7,12H2,1-3H3,(H2,11,17)(H,13,15)
InChIKeyZYXCMSPRKSGDJN-UHFFFAOYSA-N
MW262.38 g/mol
LogP0.71
Rot. Bonds5

About tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate

tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate (PubChem CID 129112999) has the molecular formula C10H22N4O2S and a molecular weight of 262.38 g/mol. Its IUPAC name is tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
PubChem CID129112999
Molecular FormulaC10H22N4O2S
Molecular Weight262.38 g/mol
Exact Mass262.15
IUPAC Nametert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(N)C(N)=S
InChIInChI=1S/C10H22N4O2S/c1-10(2,3)16-9(15)13-6-4-5-7-14(12)8(11)17/h4-7,12H2,1-3H3,(H2,11,17)(H,13,15)
InChIKeyZYXCMSPRKSGDJN-UHFFFAOYSA-N
XLogP0.71
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane
CID 174632214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate (CID 129112999) is tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN(N)C(N)=S.
What is the InChIKey of tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate?
The InChIKey is ZYXCMSPRKSGDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2S/c1-10(2,3)16-9(15)13-6-4-5-7-14(12)8(11)17/h4-7,12H2,1-3H3,(H2,11,17)(H,13,15).
What are the key properties of tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate?
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate has a molecular weight of 262.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate is sourced from PubChem (CID 129112999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).