carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile

C11H15N3O2S2 — CID 146585965

IUPACcarbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
SMILESCCC#N.NC(=O)S.O=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NOS.C3H5N.CH3NOS/c9-7(10)8-6-4-2-1-3-5-6;1-2-3-4;2-1(3)4/h1-5H,(H2,8,9,10);2H2,1H3;(H3,2,3,4)
InChIKeyNFGINOCLNIMLOZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.06
Rot. Bonds1

About carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile

carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile (PubChem CID 146585965) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile.

Molecular Properties

Compound Namecarbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
PubChem CID146585965
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Namecarbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
SMILESCCC#N.NC(=O)S.O=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NOS.C3H5N.CH3NOS/c9-7(10)8-6-4-2-1-3-5-6;1-2-3-4;2-1(3)4/h1-5H,(H2,8,9,10);2H2,1H3;(H3,2,3,4)
InChIKeyNFGINOCLNIMLOZ-UHFFFAOYSA-N
XLogP3.06
TPSA95.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.06
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

phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
ethanol;phenylurea
CID 158950745
2-[anilino(sulfanyl)methylidene]propanedinitrile
CID 2755556
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
2-[1-cyanopropan-2-yl(methyl)amino]-N-phenylpropanamide
CID 63224513
acetohydrazide;N-phenylacetamide;hydrate
CID 174786539
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
molecular hydrogen;phenylurea
CID 143657584
carbamic acid;methane;phenylcarbamic acid
CID 70508846
(Z)-3-anilino-2-cyano-3-(dimethylamino)prop-2-enamide
CID 13133245

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile?
The IUPAC name of carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile (CID 146585965) is carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile.
What is the SMILES notation for carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile?
The canonical SMILES for carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile is CCC#N.NC(=O)S.O=C(S)Nc1ccccc1.
What is the InChIKey of carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile?
The InChIKey is NFGINOCLNIMLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS.C3H5N.CH3NOS/c9-7(10)8-6-4-2-1-3-5-6;1-2-3-4;2-1(3)4/h1-5H,(H2,8,9,10);2H2,1H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile?
carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile has a molecular weight of 285.39 g/mol, XLogP of 3.06, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile is sourced from PubChem (CID 146585965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).