N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide

C22H15Cl2N3OS2 — CID 54859141

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3OS2/c23-16-10-7-14(12-17(16)24)21(28)27-22(29)25-15-8-5-13(6-9-15)11-20-26-18-3-1-2-4-19(18)30-20/h1-10,12H,11H2,(H2,25,27,28,29)
InChIKeyOEQQUUCHQXQIFN-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.32
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide (PubChem CID 54859141) has the molecular formula C22H15Cl2N3OS2 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
PubChem CID54859141
Molecular FormulaC22H15Cl2N3OS2
Molecular Weight472.42 g/mol
Exact Mass471.00
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15Cl2N3OS2/c23-16-10-7-14(12-17(16)24)21(28)27-22(29)25-15-8-5-13(6-9-15)11-20-26-18-3-1-2-4-19(18)30-20/h1-10,12H,11H2,(H2,25,27,28,29)
InChIKeyOEQQUUCHQXQIFN-UHFFFAOYSA-N
XLogP6.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.32
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-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 54859128
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide (CID 54859141) is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide is O=C(NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide?
The InChIKey is OEQQUUCHQXQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3OS2/c23-16-10-7-14(12-17(16)24)21(28)27-22(29)25-15-8-5-13(6-9-15)11-20-26-18-3-1-2-4-19(18)30-20/h1-10,12H,11H2,(H2,25,27,28,29).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide?
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide has a molecular weight of 472.42 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 54859141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).