1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea

C28H32N6S2 — CID 3925996

IUPAC1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea
SMILESCc1ccc2nc(NC(=S)NCCCCCCNC(=S)Nc3ccc4cc(C)ccc4n3)ccc2c1
InChIInChI=1S/C28H32N6S2/c1-19-7-11-23-21(17-19)9-13-25(31-23)33-27(35)29-15-5-3-4-6-16-30-28(36)34-26-14-10-22-18-20(2)8-12-24(22)32-26/h7-14,17-18H,3-6,15-16H2,1-2H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyNAPMDPMIBJUMAG-UHFFFAOYSA-N
MW516.74 g/mol
LogP6.23
Rot. Bonds9

About 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea

1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea (PubChem CID 3925996) has the molecular formula C28H32N6S2 and a molecular weight of 516.74 g/mol. Its IUPAC name is 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea.

Molecular Properties

Compound Name1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea
PubChem CID3925996
Molecular FormulaC28H32N6S2
Molecular Weight516.74 g/mol
Exact Mass516.21
IUPAC Name1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea
SMILESCc1ccc2nc(NC(=S)NCCCCCCNC(=S)Nc3ccc4cc(C)ccc4n3)ccc2c1
InChIInChI=1S/C28H32N6S2/c1-19-7-11-23-21(17-19)9-13-25(31-23)33-27(35)29-15-5-3-4-6-16-30-28(36)34-26-14-10-22-18-20(2)8-12-24(22)32-26/h7-14,17-18H,3-6,15-16H2,1-2H3,(H2,29,31,33,35)(H2,30,32,34,36)
InChIKeyNAPMDPMIBJUMAG-UHFFFAOYSA-N
XLogP6.23
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-ethyl-3-quinolin-2-ylthiourea
CID 166478949
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-[3-(4-methylthiophen-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88994439
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
CID 127046514
(Z)-2-methylimino-N-(6-methylquinolin-2-yl)hex-3-enamide
CID 169248480
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[3-(1-methylimidazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993879
2-hexadecyl-6-methylquinoline
CID 4997368
1-[3-(4-methyl-1,3-thiazol-2-yl)pyrido[2,3-b]pyrazin-6-yl]-3-pentylthiourea
CID 88993939

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea?
The IUPAC name of 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea (CID 3925996) is 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea.
What is the SMILES notation for 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea?
The canonical SMILES for 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea is Cc1ccc2nc(NC(=S)NCCCCCCNC(=S)Nc3ccc4cc(C)ccc4n3)ccc2c1.
What is the InChIKey of 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea?
The InChIKey is NAPMDPMIBJUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6S2/c1-19-7-11-23-21(17-19)9-13-25(31-23)33-27(35)29-15-5-3-4-6-16-30-28(36)34-26-14-10-22-18-20(2)8-12-24(22)32-26/h7-14,17-18H,3-6,15-16H2,1-2H3,(H2,29,31,33,35)(H2,30,32,34,36).
What are the key properties of 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea?
1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea has a molecular weight of 516.74 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylquinolin-2-yl)-3-[6-[(6-methylquinolin-2-yl)carbamothioylamino]hexyl]thiourea is sourced from PubChem (CID 3925996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).