1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea

C16H25N3OS — CID 177228186

IUPAC1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
SMILESCNCc1ccc(NC(=S)NCCCCCC(C)=O)cc1
InChIInChI=1S/C16H25N3OS/c1-13(20)6-4-3-5-11-18-16(21)19-15-9-7-14(8-10-15)12-17-2/h7-10,17H,3-6,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyXIVWSXMKESPRPS-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.84
Rot. Bonds9

About 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea

1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea (PubChem CID 177228186) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
PubChem CID177228186
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
SMILESCNCc1ccc(NC(=S)NCCCCCC(C)=O)cc1
InChIInChI=1S/C16H25N3OS/c1-13(20)6-4-3-5-11-18-16(21)19-15-9-7-14(8-10-15)12-17-2/h7-10,17H,3-6,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyXIVWSXMKESPRPS-UHFFFAOYSA-N
XLogP2.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
CID 144635963
1-methyl-3-[4-(methylaminomethyl)phenyl]thiourea
CID 134242005
1,3-bis(5-oxohexyl)thiourea
CID 56598326
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
2-[2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-[4-(6-oxoheptylcarbamothioylamino)phenyl]propyl]-(formyloxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 118565569
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
6-acetamido-N-[[4-(butanoylamino)phenyl]methyl]hexanamide
CID 87018702
2-(methylaminomethyl)-N-(7-oxooctyl)benzamide
CID 143733170
N-[5-[acetyl(hydroxy)amino]pentyl]-N'-hydroxy-N'-[5-[[4-[hydroxy-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
CID 134576227
N-[5-[[10-[acetyl(hydroxy)amino]-4-oxodecanoyl]-hydroxyamino]pentyl]-N'-hydroxy-N'-[5-[[4-(methylcarbamothioylamino)phenyl]carbamothioylamino]pentyl]butanediamide;zirconium;dihydrate
CID 157396956
3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea?
The IUPAC name of 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea (CID 177228186) is 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea.
What is the SMILES notation for 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea?
The canonical SMILES for 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea is CNCc1ccc(NC(=S)NCCCCCC(C)=O)cc1.
What is the InChIKey of 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea?
The InChIKey is XIVWSXMKESPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13(20)6-4-3-5-11-18-16(21)19-15-9-7-14(8-10-15)12-17-2/h7-10,17H,3-6,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea?
1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea is sourced from PubChem (CID 177228186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).