(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate

C8H13N3O — CID 91270195

IUPAC(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate
SMILESC#CCC(C)=NO/C(=N/C)NC
InChIInChI=1S/C8H13N3O/c1-5-6-7(2)11-12-8(9-3)10-4/h1H,6H2,2-4H3,(H,9,10)
InChIKeySOBNUBLVHZHYPR-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.61
Rot. Bonds2

About (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate

(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate (PubChem CID 91270195) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate.

Molecular Properties

Compound Name(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate
PubChem CID91270195
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate
SMILESC#CCC(C)=NO/C(=N/C)NC
InChIInChI=1S/C8H13N3O/c1-5-6-7(2)11-12-8(9-3)10-4/h1H,6H2,2-4H3,(H,9,10)
InChIKeySOBNUBLVHZHYPR-UHFFFAOYSA-N
XLogP0.61
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(Z)-N-ethoxypent-4-yn-2-imine
CID 142624885
2,2,2-trifluoroethyl N,N'-dimethylcarbamimidate
CID 167095333
N-methyl-1-phosphanylpropan-2-imine
CID 123219602
N,N'-dimethylethanimidamide;ethane
CID 176553571
(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine
CID 156744928
1-hex-5-ynyl-2-methylguanidine
CID 103756733
N'-methyl-3-methylidenepent-4-ynimidamide
CID 135293111
1,2-dimethylguanidine;methanamine
CID 159210195
ethynyl N-(methylcarbamoyloxy)butanimidothioate
CID 173461389
2-prop-2-ynoxyguanidine
CID 19841616
acetyl but-3-ynoate
CID 87155884
N-methyl-5-methyliminohexanamide
CID 146580265

Frequently Asked Questions

What is the IUPAC name of (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate?
The IUPAC name of (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate (CID 91270195) is (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate.
What is the SMILES notation for (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate?
The canonical SMILES for (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate is C#CCC(C)=NO/C(=N/C)NC.
What is the InChIKey of (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate?
The InChIKey is SOBNUBLVHZHYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5-6-7(2)11-12-8(9-3)10-4/h1H,6H2,2-4H3,(H,9,10).
What are the key properties of (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate?
(pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate has a molecular weight of 167.21 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pent-4-yn-2-ylideneamino) N,N'-dimethylcarbamimidate is sourced from PubChem (CID 91270195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).