3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea

C17H22N4O3S — CID 9329210

IUPAC3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C17H22N4O3S/c1-12-14(15(20-24-12)13-8-5-4-6-9-13)16(22)19-21(2)17(25)18-10-7-11-23-3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,25)(H,19,22)
InChIKeyLNHWUSHDHDLVMP-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.14
Rot. Bonds6

About 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea

3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea (PubChem CID 9329210) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
PubChem CID9329210
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1c(-c2ccccc2)noc1C
InChIInChI=1S/C17H22N4O3S/c1-12-14(15(20-24-12)13-8-5-4-6-9-13)16(22)19-21(2)17(25)18-10-7-11-23-3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,25)(H,19,22)
InChIKeyLNHWUSHDHDLVMP-UHFFFAOYSA-N
XLogP2.14
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide
CID 57328394
1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
CID 9329159
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
N-[3-(dimethylcarbamoyl)phenyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 32850824
N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 138046221
2,2-dimethyl-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]propanoic acid
CID 119249512
N-(3-ethoxypropyl)-5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 53001838
1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086734
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
benzyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]acetate
CID 26262948

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea (CID 9329210) is 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea is COCCCNC(=S)N(C)NC(=O)c1c(-c2ccccc2)noc1C.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The InChIKey is LNHWUSHDHDLVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-14(15(20-24-12)13-8-5-4-6-9-13)16(22)19-21(2)17(25)18-10-7-11-23-3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,25)(H,19,22).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea has a molecular weight of 362.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 9329210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).