S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate

C15H15N5O2S — CID 19422292

IUPACS-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate
SMILESNC(N)=NC(=O)c1cccc(NC(=O)SNc2ccccc2)c1
InChIInChI=1S/C15H15N5O2S/c16-14(17)19-13(21)10-5-4-8-12(9-10)18-15(22)23-20-11-6-2-1-3-7-11/h1-9,20H,(H,18,22)(H4,16,17,19,21)
InChIKeyQFPVOJLODVTIKF-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.39
Rot. Bonds4

About S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate

S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate (PubChem CID 19422292) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate
PubChem CID19422292
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC NameS-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate
SMILESNC(N)=NC(=O)c1cccc(NC(=O)SNc2ccccc2)c1
InChIInChI=1S/C15H15N5O2S/c16-14(17)19-13(21)10-5-4-8-12(9-10)18-15(22)23-20-11-6-2-1-3-7-11/h1-9,20H,(H,18,22)(H4,16,17,19,21)
InChIKeyQFPVOJLODVTIKF-UHFFFAOYSA-N
XLogP2.39
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19422301
N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide
CID 67689366
N-(diaminomethylidene)-8-naphthalen-1-ylnaphthalene-2-carboxamide
CID 58553394
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
3-[[4-(2-phenylethynyl)benzoyl]amino]benzamide
CID 22110606
3-[(2-carbamoylbenzoyl)amino]benzoic acid
CID 4607393
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874
3-[(2-chloro-2-phenylacetyl)amino]benzamide
CID 43346587
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256

Frequently Asked Questions

What is the IUPAC name of S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate?
The IUPAC name of S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate (CID 19422292) is S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate.
What is the SMILES notation for S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate?
The canonical SMILES for S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate is NC(N)=NC(=O)c1cccc(NC(=O)SNc2ccccc2)c1.
What is the InChIKey of S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate?
The InChIKey is QFPVOJLODVTIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c16-14(17)19-13(21)10-5-4-8-12(9-10)18-15(22)23-20-11-6-2-1-3-7-11/h1-9,20H,(H,18,22)(H4,16,17,19,21).
What are the key properties of S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate?
S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate has a molecular weight of 329.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate is sourced from PubChem (CID 19422292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).