(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate

C13H19N5OS — CID 83082439

IUPAC(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H19N5OS/c1-13(2,8-20-12(16)18-11(14)15)10(19)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)(H5,14,15,16,18)
InChIKeyLDRHNRVEOIRHII-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.59
Rot. Bonds4

About (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate

(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082439) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate
PubChem CID83082439
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(C)(C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H19N5OS/c1-13(2,8-20-12(16)18-11(14)15)10(19)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)(H5,14,15,16,18)
InChIKeyLDRHNRVEOIRHII-UHFFFAOYSA-N
XLogP1.59
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropylsulfanyl)-2,2-dimethyl-N-phenylpropanamide
CID 66218595
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295
3-(4-aminophenoxy)-2,2-dimethyl-N-phenylpropanamide
CID 61035217
3-(3-amino-2-methylpropyl)sulfanyl-2,2-dimethyl-N-phenylpropanamide
CID 66225218
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethyl-1-N,3-N,5-N,7-N,9-N,11-N,13-N,15-N,17-N,19-N,21-N,23-N,25-N,27-N,29-N-pentadecakis-phenyltriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxamide
CID 88975553
5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
ethane;2,2,4-trimethyl-4-methylsulfanyl-N-phenylpentanamide
CID 145483758
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083373
3-chloro-2-methyl-2-phenoxy-N-phenylpropanamide
CID 70262105
(2R)-2-chloro-2-methyl-N-phenyl-3-phenylsulfanylpropanamide
CID 40544089

Frequently Asked Questions

What is the IUPAC name of (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate (CID 83082439) is (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(C)(C)C(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate?
The InChIKey is LDRHNRVEOIRHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-13(2,8-20-12(16)18-11(14)15)10(19)17-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,17,19)(H5,14,15,16,18).
What are the key properties of (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate?
(3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate has a molecular weight of 293.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-2,2-dimethyl-3-oxopropyl) N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).