N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide

C26H25N3O2S2 — CID 17114762

IUPACN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1
InChIInChI=1S/C26H25N3O2S2/c1-3-4-14-31-20-9-7-8-18(16-20)24(30)29-26(32)28-21-13-12-19(15-17(21)2)25-27-22-10-5-6-11-23(22)33-25/h5-13,15-16H,3-4,14H2,1-2H3,(H2,28,29,30,32)
InChIKeyANQMZGCDQGWWLD-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.58
Rot. Bonds7

About N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide

N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide (PubChem CID 17114762) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
PubChem CID17114762
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1
InChIInChI=1S/C26H25N3O2S2/c1-3-4-14-31-20-9-7-8-18(16-20)24(30)29-26(32)28-21-13-12-19(15-17(21)2)25-27-22-10-5-6-11-23(22)33-25/h5-13,15-16H,3-4,14H2,1-2H3,(H2,28,29,30,32)
InChIKeyANQMZGCDQGWWLD-UHFFFAOYSA-N
XLogP6.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
CID 2864442
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide (CID 17114762) is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide?
The InChIKey is ANQMZGCDQGWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-3-4-14-31-20-9-7-8-18(16-20)24(30)29-26(32)28-21-13-12-19(15-17(21)2)25-27-22-10-5-6-11-23(22)33-25/h5-13,15-16H,3-4,14H2,1-2H3,(H2,28,29,30,32).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide has a molecular weight of 475.64 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide is sourced from PubChem (CID 17114762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).