1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea

C18H19N5OS2 — CID 8562806

IUPAC1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea
SMILESCCc1cccc(NC(=S)NNC(=O)CNc2nc3ccccc3s2)c1
InChIInChI=1S/C18H19N5OS2/c1-2-12-6-5-7-13(10-12)20-17(25)23-22-16(24)11-19-18-21-14-8-3-4-9-15(14)26-18/h3-10H,2,11H2,1H3,(H,19,21)(H,22,24)(H2,20,23,25)
InChIKeyXOABTDYEWZCBFM-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.29
Rot. Bonds5

About 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea

1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea (PubChem CID 8562806) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea
PubChem CID8562806
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea
SMILESCCc1cccc(NC(=S)NNC(=O)CNc2nc3ccccc3s2)c1
InChIInChI=1S/C18H19N5OS2/c1-2-12-6-5-7-13(10-12)20-17(25)23-22-16(24)11-19-18-21-14-8-3-4-9-15(14)26-18/h3-10H,2,11H2,1H3,(H,19,21)(H,22,24)(H2,20,23,25)
InChIKeyXOABTDYEWZCBFM-UHFFFAOYSA-N
XLogP3.29
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3,5-dichloro-4-methoxybenzohydrazide
CID 16580030
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8562705
2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
N-[2-[3-(1,3-benzothiazol-2-ylamino)anilino]-2-oxoethyl]-2-phenylacetamide
CID 51125990
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9337529
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
CID 18280901
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8564743

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea?
The IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea (CID 8562806) is 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea is CCc1cccc(NC(=S)NNC(=O)CNc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea?
The InChIKey is XOABTDYEWZCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-2-12-6-5-7-13(10-12)20-17(25)23-22-16(24)11-19-18-21-14-8-3-4-9-15(14)26-18/h3-10H,2,11H2,1H3,(H,19,21)(H,22,24)(H2,20,23,25).
What are the key properties of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea?
1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea has a molecular weight of 385.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea is sourced from PubChem (CID 8562806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).