1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea

C19H28N4O4S — CID 73355580

IUPAC1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCCCCC1CCCCC1
InChIInChI=1S/C19H28N4O4S/c24-18(14-27-17-11-9-16(10-12-17)23(25)26)21-22-19(28)20-13-5-4-8-15-6-2-1-3-7-15/h9-12,15H,1-8,13-14H2,(H,21,24)(H2,20,22,28)
InChIKeyYDMFQFGWICWKSM-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.22
Rot. Bonds9

About 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea

1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea (PubChem CID 73355580) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea
PubChem CID73355580
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCCCCC1CCCCC1
InChIInChI=1S/C19H28N4O4S/c24-18(14-27-17-11-9-16(10-12-17)23(25)26)21-22-19(28)20-13-5-4-8-15-6-2-1-3-7-15/h9-12,15H,1-8,13-14H2,(H,21,24)(H2,20,22,28)
InChIKeyYDMFQFGWICWKSM-UHFFFAOYSA-N
XLogP3.22
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
1-acetamido-3-(4-cyclohexylbutyl)thiourea
CID 73346501
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
N-(3-ethoxypropyl)-2-(4-nitrophenoxy)acetamide
CID 27680554
N-[4-(4-chlorophenoxy)butyl]-2-(4-nitrophenoxy)acetamide
CID 24552477
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea (CID 73355580) is 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea is O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCCCCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea?
The InChIKey is YDMFQFGWICWKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c24-18(14-27-17-11-9-16(10-12-17)23(25)26)21-22-19(28)20-13-5-4-8-15-6-2-1-3-7-15/h9-12,15H,1-8,13-14H2,(H,21,24)(H2,20,22,28).
What are the key properties of 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea?
1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea has a molecular weight of 408.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 73355580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).