1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea

C17H24N4O3S — CID 8677198

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C17H24N4O3S/c1-24-14-8-6-13(7-9-14)11-18-17(25)20-19-15(22)12-21-10-4-2-3-5-16(21)23/h6-9H,2-5,10-12H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyPRUFBBMBCNLITC-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.09
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea (PubChem CID 8677198) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
PubChem CID8677198
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C17H24N4O3S/c1-24-14-8-6-13(7-9-14)11-18-17(25)20-19-15(22)12-21-10-4-2-3-5-16(21)23/h6-9H,2-5,10-12H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyPRUFBBMBCNLITC-UHFFFAOYSA-N
XLogP1.09
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.09
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-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8677167
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989
4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
CID 119165488
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8654421
N'-[2-(4-tert-butylphenoxy)acetyl]-2-(2-oxoazepan-1-yl)acetohydrazide
CID 9218948
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
N-[2-(7-methoxynaphthalen-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 19021896
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
CID 9479013

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea (CID 8677198) is 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
The InChIKey is PRUFBBMBCNLITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-24-14-8-6-13(7-9-14)11-18-17(25)20-19-15(22)12-21-10-4-2-3-5-16(21)23/h6-9H,2-5,10-12H2,1H3,(H,19,22)(H2,18,20,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea has a molecular weight of 364.47 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8677198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).