N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide

C18H17N3OS2 — CID 1345272

IUPACN-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C18H17N3OS2/c1-3-16(22)21-18(23)20-13-9-6-7-12(11(13)2)17-19-14-8-4-5-10-15(14)24-17/h4-10H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyWRCBSVFEHWQSTH-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.49
Rot. Bonds3

About N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide

N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide (PubChem CID 1345272) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
PubChem CID1345272
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C18H17N3OS2/c1-3-16(22)21-18(23)20-13-9-6-7-12(11(13)2)17-19-14-8-4-5-10-15(14)24-17/h4-10H,3H2,1-2H3,(H2,20,21,22,23)
InChIKeyWRCBSVFEHWQSTH-UHFFFAOYSA-N
XLogP4.49
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.49
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-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]thiourea
CID 28692773
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
(E)-N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2217476
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide (CID 1345272) is N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide?
The InChIKey is WRCBSVFEHWQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-3-16(22)21-18(23)20-13-9-6-7-12(11(13)2)17-19-14-8-4-5-10-15(14)24-17/h4-10H,3H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide?
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide has a molecular weight of 355.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide is sourced from PubChem (CID 1345272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).