1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea

C19H22N4O2S2 — CID 167223488

IUPAC1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
SMILESCCOCCCNC(=O)Nc1ccc2sc(NSc3ccccc3)nc2c1
InChIInChI=1S/C19H22N4O2S2/c1-2-25-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(26-17)23-27-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyGNYOAKCVNMSHHQ-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.96
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea

1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea (PubChem CID 167223488) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
PubChem CID167223488
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
SMILESCCOCCCNC(=O)Nc1ccc2sc(NSc3ccccc3)nc2c1
InChIInChI=1S/C19H22N4O2S2/c1-2-25-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(26-17)23-27-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyGNYOAKCVNMSHHQ-UHFFFAOYSA-N
XLogP4.96
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(3-ethoxypropyl)urea
CID 46394214
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400
1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
CID 167223525
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(3-ethoxypropyl)urea
CID 108872079
1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825525
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
[2-(3-ethoxypropylcarbamoylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887456
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea (CID 167223488) is 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea is CCOCCCNC(=O)Nc1ccc2sc(NSc3ccccc3)nc2c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea?
The InChIKey is GNYOAKCVNMSHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-2-25-12-6-11-20-18(24)21-14-9-10-17-16(13-14)22-19(26-17)23-27-15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea?
1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea has a molecular weight of 402.55 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea is sourced from PubChem (CID 167223488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).