S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate

C10H13N3OS — CID 161203173

IUPACS-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate
SMILESCCSC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C10H13N3OS/c1-2-15-10(14)13-9(12)7-3-5-8(11)6-4-7/h3-6H,2,11H2,1H3,(H2,12,13,14)
InChIKeyXPABHSATHDZCBO-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.85
Rot. Bonds2

About S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate

S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate (PubChem CID 161203173) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate
PubChem CID161203173
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC NameS-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate
SMILESCCSC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C10H13N3OS/c1-2-15-10(14)13-9(12)7-3-5-8(11)6-4-7/h3-6H,2,11H2,1H3,(H2,12,13,14)
InChIKeyXPABHSATHDZCBO-UHFFFAOYSA-N
XLogP1.85
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[amino-(4-aminophenyl)methylidene]carbamate
CID 142339281
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CID 158832773
1-(4-aminophenyl)propan-1-one
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4-aminobenzamide;methanol
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CID 82256526
ethyl 4-aminobenzoate
CID 2337
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4-amino-N-butan-2-yl-N-methylbenzamide
CID 43272431
4-amino-N-butan-2-ylbenzamide
CID 3503917
4-[(3R,4R)-4-(4-aminophenyl)hexan-3-yl]aniline
CID 6990315
butane;ethyl 4-aminobenzoate
CID 67389405
4-aminobenzenecarboximidamide;ethane
CID 142339418

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate?
The IUPAC name of S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate (CID 161203173) is S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate.
What is the SMILES notation for S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate?
The canonical SMILES for S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate is CCSC(=O)N=C(N)c1ccc(N)cc1.
What is the InChIKey of S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate?
The InChIKey is XPABHSATHDZCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-15-10(14)13-9(12)7-3-5-8(11)6-4-7/h3-6H,2,11H2,1H3,(H2,12,13,14).
What are the key properties of S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate?
S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate has a molecular weight of 223.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[amino-(4-aminophenyl)methylidene]carbamothioate is sourced from PubChem (CID 161203173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).