1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea

C22H19N3S2 — CID 8628473

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
SMILESS=C(NCc1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H19N3S2/c26-22(23-15-17-6-2-1-3-7-17)24-18-12-10-16(11-13-18)14-21-25-19-8-4-5-9-20(19)27-21/h1-13H,14-15H2,(H2,23,24,26)
InChIKeyTWHJBOKIEBEUKY-UHFFFAOYSA-N
MW389.55 g/mol
LogP5.37
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea

1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea (PubChem CID 8628473) has the molecular formula C22H19N3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
PubChem CID8628473
Molecular FormulaC22H19N3S2
Molecular Weight389.55 g/mol
Exact Mass389.10
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
SMILESS=C(NCc1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H19N3S2/c26-22(23-15-17-6-2-1-3-7-17)24-18-12-10-16(11-13-18)14-21-25-19-8-4-5-9-20(19)27-21/h1-13H,14-15H2,(H2,23,24,26)
InChIKeyTWHJBOKIEBEUKY-UHFFFAOYSA-N
XLogP5.37
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]naphthalene-1-carboxamide
CID 54859148
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 9283961
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
2-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42911654

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea (CID 8628473) is 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea is S=C(NCc1ccccc1)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea?
The InChIKey is TWHJBOKIEBEUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S2/c26-22(23-15-17-6-2-1-3-7-17)24-18-12-10-16(11-13-18)14-21-25-19-8-4-5-9-20(19)27-21/h1-13H,14-15H2,(H2,23,24,26).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea?
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea has a molecular weight of 389.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea is sourced from PubChem (CID 8628473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).