carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine

C15H27N3O2S2 — CID 88595563

IUPACcarbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine
SMILESCC(C)(N)c1ccccc1.CCN(CC)C(=O)S.NC(=O)S
InChIInChI=1S/C9H13N.C5H11NOS.CH3NOS/c1-9(2,10)8-6-4-3-5-7-8;1-3-6(4-2)5(7)8;2-1(3)4/h3-7H,10H2,1-2H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4)
InChIKeyVUBAVBRVPMTRJR-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.25
Rot. Bonds3

About carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine

carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine (PubChem CID 88595563) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine.

Molecular Properties

Compound Namecarbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine
PubChem CID88595563
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC Namecarbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine
SMILESCC(C)(N)c1ccccc1.CCN(CC)C(=O)S.NC(=O)S
InChIInChI=1S/C9H13N.C5H11NOS.CH3NOS/c1-9(2,10)8-6-4-3-5-7-8;1-3-6(4-2)5(7)8;2-1(3)4/h3-7H,10H2,1-2H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4)
InChIKeyVUBAVBRVPMTRJR-UHFFFAOYSA-N
XLogP3.25
TPSA89.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;carbamothioic S-acid;diethylcarbamothioic S-acid
CID 174538510
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690
carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
3-phenylpentan-3-amine;2-phenylpropan-2-amine
CID 67930723
CID 172733213
CID 172733213
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-2-methyl-2-phenylpropanamide
CID 79668566
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
carbamothioic S-acid;O-(2-phenylethyl) N,N-diethylcarbamothioate
CID 87217937
carbamothioic S-acid;O-ethyl N,N-diethylcarbamothioate;fluorobenzene
CID 174345496
2-(4-tert-butylphenyl)-N,N-diethyl-2-phenylacetamide
CID 102499696

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine?
The IUPAC name of carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine (CID 88595563) is carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine.
What is the SMILES notation for carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine?
The canonical SMILES for carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine is CC(C)(N)c1ccccc1.CCN(CC)C(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine?
The InChIKey is VUBAVBRVPMTRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C5H11NOS.CH3NOS/c1-9(2,10)8-6-4-3-5-7-8;1-3-6(4-2)5(7)8;2-1(3)4/h3-7H,10H2,1-2H3;3-4H2,1-2H3,(H,7,8);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine?
carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine has a molecular weight of 345.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;diethylcarbamothioic S-acid;2-phenylpropan-2-amine is sourced from PubChem (CID 88595563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).