1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea

C18H17N5O3S2 — CID 139221653

IUPAC1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)COc2ccc(-c3csnn3)cc2)c1
InChIInChI=1S/C18H17N5O3S2/c1-25-15-4-2-3-13(9-15)19-18(27)22-21-17(24)10-26-14-7-5-12(6-8-14)16-11-28-23-20-16/h2-9,11H,10H2,1H3,(H,21,24)(H2,19,22,27)
InChIKeyUJJSWFHOYBGHCV-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea

1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea (PubChem CID 139221653) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea
PubChem CID139221653
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)COc2ccc(-c3csnn3)cc2)c1
InChIInChI=1S/C18H17N5O3S2/c1-25-15-4-2-3-13(9-15)19-18(27)22-21-17(24)10-26-14-7-5-12(6-8-14)16-11-28-23-20-16/h2-9,11H,10H2,1H3,(H,21,24)(H2,19,22,27)
InChIKeyUJJSWFHOYBGHCV-UHFFFAOYSA-N
XLogP2.61
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.61
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-(3-methoxyphenyl)-N-[4-(thiadiazol-4-yl)phenyl]acetamide
CID 154795771
2-[(6-bromo-3-pyridinyl)oxy]-N-(3-methoxyphenyl)acetamide
CID 103756161
2-(3-methoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 19204025
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
2-[4-(aminomethyl)phenoxy]-N-(3-methoxyphenyl)acetamide
CID 16795321
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366
1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
CID 1297891
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
N-[6-(3-methoxyanilino)pyridazin-3-yl]-2-(4-methylphenoxy)acetamide
CID 113048225
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea (CID 139221653) is 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea is COc1cccc(NC(=S)NNC(=O)COc2ccc(-c3csnn3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea?
The InChIKey is UJJSWFHOYBGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-25-15-4-2-3-13(9-15)19-18(27)22-21-17(24)10-26-14-7-5-12(6-8-14)16-11-28-23-20-16/h2-9,11H,10H2,1H3,(H,21,24)(H2,19,22,27).
What are the key properties of 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea?
1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea has a molecular weight of 415.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[2-[4-(thiadiazol-4-yl)phenoxy]acetyl]amino]thiourea is sourced from PubChem (CID 139221653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).