1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea

C54H75N3O7S — CID 102217919

IUPAC1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCC(=O)NNC(=S)Nc4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C54H75N3O7S/c1-6-11-19-28-59-47-34-41-42-35-48(60-29-20-12-7-2)50(62-31-22-14-9-4)37-44(42)46-39-52(64-33-24-27-53(58)56-57-54(65)55-40-25-17-16-18-26-40)51(63-32-23-15-10-5)38-45(46)43(41)36-49(47)61-30-21-13-8-3/h16-18,25-26,34-39H,6-15,19-24,27-33H2,1-5H3,(H,56,58)(H2,55,57,65)
InChIKeyUKYHORLLHAJFPZ-UHFFFAOYSA-N
MW910.27 g/mol
LogP14.17
Rot. Bonds31

About 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea

1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea (PubChem CID 102217919) has the molecular formula C54H75N3O7S and a molecular weight of 910.27 g/mol. Its IUPAC name is 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea
PubChem CID102217919
Molecular FormulaC54H75N3O7S
Molecular Weight910.27 g/mol
Exact Mass909.53
IUPAC Name1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCC(=O)NNC(=S)Nc4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C54H75N3O7S/c1-6-11-19-28-59-47-34-41-42-35-48(60-29-20-12-7-2)50(62-31-22-14-9-4)37-44(42)46-39-52(64-33-24-27-53(58)56-57-54(65)55-40-25-17-16-18-26-40)51(63-32-23-15-10-5)38-45(46)43(41)36-49(47)61-30-21-13-8-3/h16-18,25-26,34-39H,6-15,19-24,27-33H2,1-5H3,(H,56,58)(H2,55,57,65)
InChIKeyUKYHORLLHAJFPZ-UHFFFAOYSA-N
XLogP14.17
TPSA108.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.27
LogP ≤ 514.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
1-(octanoylamino)-3-phenylurea
CID 5130887
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea?
The IUPAC name of 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea (CID 102217919) is 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea?
The canonical SMILES for 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCC(=O)NNC(=S)Nc4ccccc4)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea?
The InChIKey is UKYHORLLHAJFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75N3O7S/c1-6-11-19-28-59-47-34-41-42-35-48(60-29-20-12-7-2)50(62-31-22-14-9-4)37-44(42)46-39-52(64-33-24-27-53(58)56-57-54(65)55-40-25-17-16-18-26-40)51(63-32-23-15-10-5)38-45(46)43(41)36-49(47)61-30-21-13-8-3/h16-18,25-26,34-39H,6-15,19-24,27-33H2,1-5H3,(H,56,58)(H2,55,57,65).
What are the key properties of 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea?
1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea has a molecular weight of 910.27 g/mol, XLogP of 14.17, 31 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea is sourced from PubChem (CID 102217919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).