hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione

C21H42N2O4S2 — CID 159030114

IUPAChexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione
SMILESC.CCCCCCN.CCCCCCNC(=O)CCC(=O)S.O=C1CCC(=O)S1
InChIInChI=1S/C10H19NO2S.C6H15N.C4H4O2S.CH4/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;1-2-3-4-5-6-7;5-3-1-2-4(6)7-3;/h2-8H2,1H3,(H,11,12)(H,13,14);2-7H2,1H3;1-2H2;1H4
InChIKeyJUTWBCQCBWLKKN-UHFFFAOYSA-N
MW450.71 g/mol
LogP4.65
Rot. Bonds12

About hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione

hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione (PubChem CID 159030114) has the molecular formula C21H42N2O4S2 and a molecular weight of 450.71 g/mol. Its IUPAC name is hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione.

Molecular Properties

Compound Namehexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione
PubChem CID159030114
Molecular FormulaC21H42N2O4S2
Molecular Weight450.71 g/mol
Exact Mass450.26
IUPAC Namehexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione
SMILESC.CCCCCCN.CCCCCCNC(=O)CCC(=O)S.O=C1CCC(=O)S1
InChIInChI=1S/C10H19NO2S.C6H15N.C4H4O2S.CH4/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;1-2-3-4-5-6-7;5-3-1-2-4(6)7-3;/h2-8H2,1H3,(H,11,12)(H,13,14);2-7H2,1H3;1-2H2;1H4
InChIKeyJUTWBCQCBWLKKN-UHFFFAOYSA-N
XLogP4.65
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
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CID 154091260
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
N,N-diethylethanamine;hexadecan-1-amine;4-(hexadecylamino)-4-oxobutanoic acid;methane;oxolane-2,5-dione
CID 167643265
7-amino-N-butylheptanamide
CID 24689519
6-amino-N-butylhexanamide
CID 14914743
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
N'-icosylbutanediamide
CID 175408923
N'-dodecylbutanediamide
CID 19973702

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione?
The IUPAC name of hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione (CID 159030114) is hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione.
What is the SMILES notation for hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione?
The canonical SMILES for hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione is C.CCCCCCN.CCCCCCNC(=O)CCC(=O)S.O=C1CCC(=O)S1.
What is the InChIKey of hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione?
The InChIKey is JUTWBCQCBWLKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S.C6H15N.C4H4O2S.CH4/c1-2-3-4-5-8-11-9(12)6-7-10(13)14;1-2-3-4-5-6-7;5-3-1-2-4(6)7-3;/h2-8H2,1H3,(H,11,12)(H,13,14);2-7H2,1H3;1-2H2;1H4.
What are the key properties of hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione?
hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione has a molecular weight of 450.71 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;4-(hexylamino)-4-oxobutanethioic S-acid;methane;thiolane-2,5-dione is sourced from PubChem (CID 159030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).