1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea

C18H18N4O3S3 — CID 17375029

IUPAC1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N4O3S3/c1-24-11-7-8-14(25-2)13(9-11)19-17(26)22-21-16(23)10-27-18-20-12-5-3-4-6-15(12)28-18/h3-9H,10H2,1-2H3,(H,21,23)(H2,19,22,26)
InChIKeyKKBKODQFOBRLGW-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.42
Rot. Bonds6

About 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea

1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 17375029) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID17375029
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC Name1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C18H18N4O3S3/c1-24-11-7-8-14(25-2)13(9-11)19-17(26)22-21-16(23)10-27-18-20-12-5-3-4-6-15(12)28-18/h3-9H,10H2,1-2H3,(H,21,23)(H2,19,22,26)
InChIKeyKKBKODQFOBRLGW-UHFFFAOYSA-N
XLogP3.42
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
CID 23904279
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-(3,4-dimethoxyphenyl)methyl]acetamide
CID 3547444
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6864675
N-[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029798
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea (CID 17375029) is 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)NNC(=O)CSc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is KKBKODQFOBRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-24-11-7-8-14(25-2)13(9-11)19-17(26)22-21-16(23)10-27-18-20-12-5-3-4-6-15(12)28-18/h3-9H,10H2,1-2H3,(H,21,23)(H2,19,22,26).
What are the key properties of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 434.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17375029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).