1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C14H17BrClN3O3S — CID 4511223

IUPAC1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)NCC1CCCO1
InChIInChI=1S/C14H17BrClN3O3S/c15-9-3-4-12(11(16)6-9)22-8-13(20)18-19-14(23)17-7-10-2-1-5-21-10/h3-4,6,10H,1-2,5,7-8H2,(H,18,20)(H2,17,19,23)
InChIKeyVLGYPAKEGQZYDW-UHFFFAOYSA-N
MW422.73 g/mol
LogP2.16
Rot. Bonds5

About 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4511223) has the molecular formula C14H17BrClN3O3S and a molecular weight of 422.73 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4511223
Molecular FormulaC14H17BrClN3O3S
Molecular Weight422.73 g/mol
Exact Mass420.99
IUPAC Name1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(COc1ccc(Br)cc1Cl)NNC(=S)NCC1CCCO1
InChIInChI=1S/C14H17BrClN3O3S/c15-9-3-4-12(11(16)6-9)22-8-13(20)18-19-14(23)17-7-10-2-1-5-21-10/h3-4,6,10H,1-2,5,7-8H2,(H,18,20)(H2,17,19,23)
InChIKeyVLGYPAKEGQZYDW-UHFFFAOYSA-N
XLogP2.16
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.73
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
2-(4-bromo-2-chlorophenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 3293725
2-(4-bromo-2-chlorophenoxy)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970318
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-cyclohexylurea
CID 4981145
5-bromo-2-(2-methoxyethoxy)-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 17357529
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4511223) is 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is O=C(COc1ccc(Br)cc1Cl)NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VLGYPAKEGQZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O3S/c15-9-3-4-12(11(16)6-9)22-8-13(20)18-19-14(23)17-7-10-2-1-5-21-10/h3-4,6,10H,1-2,5,7-8H2,(H,18,20)(H2,17,19,23).
What are the key properties of 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 422.73 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4511223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).