(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide

C10H14BrN3OS — CID 3056803

IUPAC(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCC(=O)Nc1ccccc1
InChIInChI=1S/C10H13N3OS.BrH/c11-10(12)15-7-6-9(14)13-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,11,12)(H,13,14);1H
InChIKeyNIUMTQFFKPBTSQ-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.22
Rot. Bonds4

About (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide

(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide (PubChem CID 3056803) has the molecular formula C10H14BrN3OS and a molecular weight of 304.21 g/mol. Its IUPAC name is (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
PubChem CID3056803
Molecular FormulaC10H14BrN3OS
Molecular Weight304.21 g/mol
Exact Mass303.00
IUPAC Name(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCC(=O)Nc1ccccc1
InChIInChI=1S/C10H13N3OS.BrH/c11-10(12)15-7-6-9(14)13-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,11,12)(H,13,14);1H
InChIKeyNIUMTQFFKPBTSQ-UHFFFAOYSA-N
XLogP2.22
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
3-fluoro-N-phenylpropanamide
CID 70366284
3-(2-aminopropylsulfanyl)-N-phenylpropanamide
CID 66220664
(3-anilino-3-oxopropyl)-trimethylazanium
CID 173269381
2-(diphenoxyphosphorylamino)ethyl carbamimidothioate;hydrobromide
CID 24841656
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
4-oxo-N-phenyl-4-(2-propanoylhydrazinyl)butanamide
CID 3140697
diphenylphosphorylmethyl carbamimidothioate;hydrochloride
CID 16682079

Frequently Asked Questions

What is the IUPAC name of (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide?
The IUPAC name of (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide (CID 3056803) is (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide.
What is the SMILES notation for (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide?
The canonical SMILES for (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCC(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide?
The InChIKey is NIUMTQFFKPBTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS.BrH/c11-10(12)15-7-6-9(14)13-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,11,12)(H,13,14);1H.
What are the key properties of (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide?
(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide has a molecular weight of 304.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide is sourced from PubChem (CID 3056803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).