N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

C18H17N5O2S2 — CID 57284726

IUPACN-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1
InChIInChI=1S/C18H17N5O2S2/c1-11(24)12-3-2-4-15(9-12)21-18(26)20-14-7-5-13(6-8-14)19-17(25)16-10-27-23-22-16/h2-11,24H,1H3,(H,19,25)(H2,20,21,26)
InChIKeyZKNUOTUSMDPNFW-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.65
Rot. Bonds5

About N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 57284726) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID57284726
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1
InChIInChI=1S/C18H17N5O2S2/c1-11(24)12-3-2-4-15(9-12)21-18(26)20-14-7-5-13(6-8-14)19-17(25)16-10-27-23-22-16/h2-11,24H,1H3,(H,19,25)(H2,20,21,26)
InChIKeyZKNUOTUSMDPNFW-UHFFFAOYSA-N
XLogP3.65
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57246907
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
CID 134097128
N-(3-bromo-4-methylphenyl)thiadiazole-4-carboxamide
CID 61068672
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
3-chloro-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
CID 27209859

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 57284726) is N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is CC(O)c1cccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)c1.
What is the InChIKey of N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is ZKNUOTUSMDPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-11(24)12-3-2-4-15(9-12)21-18(26)20-14-7-5-13(6-8-14)19-17(25)16-10-27-23-22-16/h2-11,24H,1H3,(H,19,25)(H2,20,21,26).
What are the key properties of N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 57284726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).