1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea

C18H19N3S2 — CID 9283961

IUPAC1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3S2/c22-18(19-12-10-14-6-2-1-3-7-14)20-13-11-17-21-15-8-4-5-9-16(15)23-17/h1-9H,10-13H2,(H2,19,20,22)
InChIKeyRNPWSHLRNADPLM-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.55
Rot. Bonds6

About 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea

1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea (PubChem CID 9283961) has the molecular formula C18H19N3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
PubChem CID9283961
Molecular FormulaC18H19N3S2
Molecular Weight341.50 g/mol
Exact Mass341.10
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCCc1nc2ccccc2s1
InChIInChI=1S/C18H19N3S2/c22-18(19-12-10-14-6-2-1-3-7-14)20-13-11-17-21-15-8-4-5-9-16(15)23-17/h1-9H,10-13H2,(H2,19,20,22)
InChIKeyRNPWSHLRNADPLM-UHFFFAOYSA-N
XLogP3.55
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.55
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-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 18198533
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-naphthalen-2-ylurea
CID 78832241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea (CID 9283961) is 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NCCc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea?
The InChIKey is RNPWSHLRNADPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c22-18(19-12-10-14-6-2-1-3-7-14)20-13-11-17-21-15-8-4-5-9-16(15)23-17/h1-9H,10-13H2,(H2,19,20,22).
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea?
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea has a molecular weight of 341.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 9283961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).