bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate

C11H27N3O4S2 — CID 173415903

IUPACbis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate
SMILESCC(C)OC=O.CCCN(C)C.NC(=O)S.NC(=O)S
InChIInChI=1S/C5H13N.C4H8O2.2CH3NOS/c1-4-5-6(2)3;1-4(2)6-3-5;2*2-1(3)4/h4-5H2,1-3H3;3-4H,1-2H3;2*(H3,2,3,4)
InChIKeyQRRJWTWZVIAPBY-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.52
Rot. Bonds4

About bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate

bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate (PubChem CID 173415903) has the molecular formula C11H27N3O4S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate
PubChem CID173415903
Molecular FormulaC11H27N3O4S2
Molecular Weight329.49 g/mol
Exact Mass329.14
IUPAC Namebis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate
SMILESCC(C)OC=O.CCCN(C)C.NC(=O)S.NC(=O)S
InChIInChI=1S/C5H13N.C4H8O2.2CH3NOS/c1-4-5-6(2)3;1-4(2)6-3-5;2*2-1(3)4/h4-5H2,1-3H3;3-4H,1-2H3;2*(H3,2,3,4)
InChIKeyQRRJWTWZVIAPBY-UHFFFAOYSA-N
XLogP1.52
TPSA115.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 158610265
propan-2-yl formate;dihydrochloride
CID 141306590
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CID 173333839
bis(carbamothioic S-acid);bis(2-methylpropane);propane
CID 173455372
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
methyl 3-[2-(dimethylamino)ethyl-propylamino]-2-methylbutanoate
CID 79407897
decanamide;N,N-dimethylpropan-1-amine
CID 160827812
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
butanoic acid;N,N-dimethylpropan-1-amine
CID 173099179

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate?
The IUPAC name of bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate (CID 173415903) is bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate.
What is the SMILES notation for bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate?
The canonical SMILES for bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate is CC(C)OC=O.CCCN(C)C.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate?
The InChIKey is QRRJWTWZVIAPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C4H8O2.2CH3NOS/c1-4-5-6(2)3;1-4(2)6-3-5;2*2-1(3)4/h4-5H2,1-3H3;3-4H,1-2H3;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate?
bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate has a molecular weight of 329.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);N,N-dimethylpropan-1-amine;propan-2-yl formate is sourced from PubChem (CID 173415903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).