N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate

C20H23N3O2S2 — CID 21211861

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CC(C)C.O
InChIInChI=1S/C20H21N3OS2.H2O/c1-12(2)10-18(24)23-20(25)22-16-11-14(9-8-13(16)3)19-21-15-6-4-5-7-17(15)26-19;/h4-9,11-12H,10H2,1-3H3,(H2,22,23,24,25);1H2
InChIKeyPVABHNHKPHUZGM-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.31
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate (PubChem CID 21211861) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate
PubChem CID21211861
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CC(C)C.O
InChIInChI=1S/C20H21N3OS2.H2O/c1-12(2)10-18(24)23-20(25)22-16-11-14(9-8-13(16)3)19-21-15-6-4-5-7-17(15)26-19;/h4-9,11-12H,10H2,1-3H3,(H2,22,23,24,25);1H2
InChIKeyPVABHNHKPHUZGM-UHFFFAOYSA-N
XLogP4.31
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4227017
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
CID 1207600
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-methylpropanamide
CID 3744571
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate (CID 21211861) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)CC(C)C.O.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate?
The InChIKey is PVABHNHKPHUZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2.H2O/c1-12(2)10-18(24)23-20(25)22-16-11-14(9-8-13(16)3)19-21-15-6-4-5-7-17(15)26-19;/h4-9,11-12H,10H2,1-3H3,(H2,22,23,24,25);1H2.
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate has a molecular weight of 401.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide;hydrate is sourced from PubChem (CID 21211861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).