3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

C16H33IN4O3S — CID 111062506

IUPAC3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-12(2)5-4-6-13(3)19-16(17)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,4-11H2,1-3H3,(H,20,21)(H3,17,18,19);1H
InChIKeyCZBPRHHGRASYDA-UHFFFAOYSA-N
MW488.44 g/mol
LogP1.42
Rot. Bonds9

About 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (PubChem CID 111062506) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
PubChem CID111062506
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-12(2)5-4-6-13(3)19-16(17)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,4-11H2,1-3H3,(H,20,21)(H3,17,18,19);1H
InChIKeyCZBPRHHGRASYDA-UHFFFAOYSA-N
XLogP1.42
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
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3-amino-N-(1,1-dioxothiolan-3-yl)propanamide;hydrochloride
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6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110998545
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (CID 111062506) is 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCC(=O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The InChIKey is CZBPRHHGRASYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-12(2)5-4-6-13(3)19-16(17)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,4-11H2,1-3H3,(H,20,21)(H3,17,18,19);1H.
What are the key properties of 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is sourced from PubChem (CID 111062506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).