1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea

C19H29N3O3S — CID 21148339

IUPAC1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea
SMILESCCOc1ccc(CC(=O)NN(C(N)=S)C2CCCCC2)cc1OCC
InChIInChI=1S/C19H29N3O3S/c1-3-24-16-11-10-14(12-17(16)25-4-2)13-18(23)21-22(19(20)26)15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,20,26)(H,21,23)
InChIKeyUNUHCOHFGYNGMV-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.94
Rot. Bonds7

About 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea

1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea (PubChem CID 21148339) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea
PubChem CID21148339
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea
SMILESCCOc1ccc(CC(=O)NN(C(N)=S)C2CCCCC2)cc1OCC
InChIInChI=1S/C19H29N3O3S/c1-3-24-16-11-10-14(12-17(16)25-4-2)13-18(23)21-22(19(20)26)15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,20,26)(H,21,23)
InChIKeyUNUHCOHFGYNGMV-UHFFFAOYSA-N
XLogP2.94
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

N-cycloheptyl-3-(3,4-diethoxyphenyl)propanamide
CID 99949717
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N'-cycloheptyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108529732
N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221706
N'-cyclohexyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108504420
[4-(cyclohexylmethoxy)-3-ethoxyphenyl]methanamine
CID 43122482
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328732
4-(2-cyclohexylethyl)-1,2-diethoxybenzene
CID 91085338
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
CID 23100452

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea (CID 21148339) is 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea is CCOc1ccc(CC(=O)NN(C(N)=S)C2CCCCC2)cc1OCC.
What is the InChIKey of 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea?
The InChIKey is UNUHCOHFGYNGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-24-16-11-10-14(12-17(16)25-4-2)13-18(23)21-22(19(20)26)15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,20,26)(H,21,23).
What are the key properties of 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea?
1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea has a molecular weight of 379.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[2-(3,4-diethoxyphenyl)acetyl]amino]thiourea is sourced from PubChem (CID 21148339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).