1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea

C20H19N3S2 — CID 86750191

IUPAC1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NN1Cc2c(ccc3ccccc23)S1
InChIInChI=1S/C20H19N3S2/c24-20(21-13-12-15-6-2-1-3-7-15)22-23-14-18-17-9-5-4-8-16(17)10-11-19(18)25-23/h1-11H,12-14H2,(H2,21,22,24)
InChIKeyVMTAQZZZMDZUQX-UHFFFAOYSA-N
MW365.53 g/mol
LogP4.28
Rot. Bonds4

About 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea

1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 86750191) has the molecular formula C20H19N3S2 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID86750191
Molecular FormulaC20H19N3S2
Molecular Weight365.53 g/mol
Exact Mass365.10
IUPAC Name1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NN1Cc2c(ccc3ccccc23)S1
InChIInChI=1S/C20H19N3S2/c24-20(21-13-12-15-6-2-1-3-7-15)22-23-14-18-17-9-5-4-8-16(17)10-11-19(18)25-23/h1-11H,12-14H2,(H2,21,22,24)
InChIKeyVMTAQZZZMDZUQX-UHFFFAOYSA-N
XLogP4.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
CID 140842952
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
N-(2-phenylethyl)ethanethioamide
CID 58678856
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
1-(2-tert-butylphenyl)-3-(2-phenylethyl)thiourea
CID 7939289
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea (CID 86750191) is 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NN1Cc2c(ccc3ccccc23)S1.
What is the InChIKey of 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is VMTAQZZZMDZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3S2/c24-20(21-13-12-15-6-2-1-3-7-15)22-23-14-18-17-9-5-4-8-16(17)10-11-19(18)25-23/h1-11H,12-14H2,(H2,21,22,24).
What are the key properties of 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 365.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzo[e][1,2]benzothiazol-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 86750191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).