(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate

C14H17N7S2 — CID 146498956

IUPAC(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SS/C(=N/N)N(N)c1ccccc1)N(N)c1ccccc1
InChIInChI=1S/C14H17N7S2/c15-13(20(17)11-7-3-1-4-8-11)22-23-14(19-16)21(18)12-9-5-2-6-10-12/h1-10,15H,16-18H2/b15-13-,19-14+
InChIKeyBUEIMYULPMXVMM-BGBJRWHRSA-N
MW347.47 g/mol
LogP2.29
Rot. Bonds2

About (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate

(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate (PubChem CID 146498956) has the molecular formula C14H17N7S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate.

Molecular Properties

Compound Name(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate
PubChem CID146498956
Molecular FormulaC14H17N7S2
Molecular Weight347.47 g/mol
Exact Mass347.10
IUPAC Name(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate
SMILES[H]/N=C(\SS/C(=N/N)N(N)c1ccccc1)N(N)c1ccccc1
InChIInChI=1S/C14H17N7S2/c15-13(20(17)11-7-3-1-4-8-11)22-23-14(19-16)21(18)12-9-5-2-6-10-12/h1-10,15H,16-18H2/b15-13-,19-14+
InChIKeyBUEIMYULPMXVMM-BGBJRWHRSA-N
XLogP2.29
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate?
The IUPAC name of (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate (CID 146498956) is (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate.
What is the SMILES notation for (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate?
The canonical SMILES for (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate is [H]/N=C(\SS/C(=N/N)N(N)c1ccccc1)N(N)c1ccccc1.
What is the InChIKey of (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate?
The InChIKey is BUEIMYULPMXVMM-BGBJRWHRSA-N. The full InChI is InChI=1S/C14H17N7S2/c15-13(20(17)11-7-3-1-4-8-11)22-23-14(19-16)21(18)12-9-5-2-6-10-12/h1-10,15H,16-18H2/b15-13-,19-14+.
What are the key properties of (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate?
(N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate has a molecular weight of 347.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (N-amino-N-phenylcarbamimidoyl)sulfanyl N,N'-diamino-N-phenylcarbamimidothioate is sourced from PubChem (CID 146498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).