N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide

C16H15N5OS — CID 123873433

IUPACN-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide
SMILES[H]/N=C(\c1ccccc1)C(/N=N/c1ccccc1)C(=O)NC(N)=S
InChIInChI=1S/C16H15N5OS/c17-13(11-7-3-1-4-8-11)14(15(22)19-16(18)23)21-20-12-9-5-2-6-10-12/h1-10,14,17H,(H3,18,19,22,23)/b17-13+,21-20+
InChIKeyMDSZFDAYDCMTEA-NLIDQGKYSA-N
MW325.40 g/mol
LogP2.57
Rot. Bonds5

About N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide

N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide (PubChem CID 123873433) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide.

Molecular Properties

Compound NameN-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide
PubChem CID123873433
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide
SMILES[H]/N=C(\c1ccccc1)C(/N=N/c1ccccc1)C(=O)NC(N)=S
InChIInChI=1S/C16H15N5OS/c17-13(11-7-3-1-4-8-11)14(15(22)19-16(18)23)21-20-12-9-5-2-6-10-12/h1-10,14,17H,(H3,18,19,22,23)/b17-13+,21-20+
InChIKeyMDSZFDAYDCMTEA-NLIDQGKYSA-N
XLogP2.57
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-carbamothioyl-2-[(3-chlorophenyl)diazenyl]-3-imino-3-[4-(trifluoromethyl)phenyl]propanamide
CID 123493861
diphenyldiazene;urea
CID 175083568
N-carbamothioylbenzamide;naphthalene
CID 20980035
benzamidothiourea
CID 781748
2-imino-2-phenylacetamide
CID 18431878
2-phenyldiazenylbenzamide
CID 3752866
2-phenyldiazenylbenzenecarboximidamide
CID 154141709
(2R)-2-cyano-2-phenyldiazenylacetamide
CID 98111479
[(Z)-[amino(phenyl)methylidene]amino] N-benzoylcarbamimidate
CID 177438943
2-carbamimidoylbenzamide;3-(diaminomethylideneamino)benzoic acid
CID 67822064
1-benzoyl-1-(dimethylamino)guanidine
CID 67736617
[(2,2-diphenylacetyl)amino]thiourea
CID 12636581

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide?
The IUPAC name of N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide (CID 123873433) is N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide.
What is the SMILES notation for N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide?
The canonical SMILES for N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide is [H]/N=C(\c1ccccc1)C(/N=N/c1ccccc1)C(=O)NC(N)=S.
What is the InChIKey of N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide?
The InChIKey is MDSZFDAYDCMTEA-NLIDQGKYSA-N. The full InChI is InChI=1S/C16H15N5OS/c17-13(11-7-3-1-4-8-11)14(15(22)19-16(18)23)21-20-12-9-5-2-6-10-12/h1-10,14,17H,(H3,18,19,22,23)/b17-13+,21-20+.
What are the key properties of N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide?
N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide has a molecular weight of 325.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-3-imino-3-phenyl-2-phenyldiazenylpropanamide is sourced from PubChem (CID 123873433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).