1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride

C25H34ClN5S2 — CID 127046514

IUPAC1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
SMILESCCCCCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCCCCC)cc3nc2c1.Cl
InChIInChI=1S/C25H33N5S2.ClH/c1-3-5-7-13-26-24(31)28-20-11-9-18-15-19-10-12-21(17-23(19)30-22(18)16-20)29-25(32)27-14-8-6-4-2;/h9-12,15-17H,3-8,13-14H2,1-2H3,(H2,26,28,31)(H2,27,29,32);1H
InChIKeyAHEUTZHVYLTGQF-UHFFFAOYSA-N
MW504.17 g/mol
LogP6.76
Rot. Bonds10

About 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride

1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride (PubChem CID 127046514) has the molecular formula C25H34ClN5S2 and a molecular weight of 504.17 g/mol. Its IUPAC name is 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
PubChem CID127046514
Molecular FormulaC25H34ClN5S2
Molecular Weight504.17 g/mol
Exact Mass503.19
IUPAC Name1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
SMILESCCCCCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCCCCC)cc3nc2c1.Cl
InChIInChI=1S/C25H33N5S2.ClH/c1-3-5-7-13-26-24(31)28-20-11-9-18-15-19-10-12-21(17-23(19)30-22(18)16-20)29-25(32)27-14-8-6-4-2;/h9-12,15-17H,3-8,13-14H2,1-2H3,(H2,26,28,31)(H2,27,29,32);1H
InChIKeyAHEUTZHVYLTGQF-UHFFFAOYSA-N
XLogP6.76
TPSA61.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.17
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride?
The IUPAC name of 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride (CID 127046514) is 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride.
What is the SMILES notation for 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride?
The canonical SMILES for 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride is CCCCCNC(=S)Nc1ccc2cc3ccc(NC(=S)NCCCCC)cc3nc2c1.Cl.
What is the InChIKey of 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride?
The InChIKey is AHEUTZHVYLTGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S2.ClH/c1-3-5-7-13-26-24(31)28-20-11-9-18-15-19-10-12-21(17-23(19)30-22(18)16-20)29-25(32)27-14-8-6-4-2;/h9-12,15-17H,3-8,13-14H2,1-2H3,(H2,26,28,31)(H2,27,29,32);1H.
What are the key properties of 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride?
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride has a molecular weight of 504.17 g/mol, XLogP of 6.76, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride is sourced from PubChem (CID 127046514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).