1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea

C21H27N5OS — CID 156828497

IUPAC1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea
SMILESCc1ccc2c(c1)c(/N=N/C(=S)NC1=CC=CCC(N)C1)c(O)n2CC(C)C
InChIInChI=1S/C21H27N5OS/c1-13(2)12-26-18-9-8-14(3)10-17(18)19(20(26)27)24-25-21(28)23-16-7-5-4-6-15(22)11-16/h4-5,7-10,13,15,27H,6,11-12,22H2,1-3H3,(H,23,28)/b25-24+
InChIKeyUGXOEYVVHYKUKH-OCOZRVBESA-N
MW397.55 g/mol
LogP4.83
Rot. Bonds4

About 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea

1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea (PubChem CID 156828497) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea
PubChem CID156828497
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea
SMILESCc1ccc2c(c1)c(/N=N/C(=S)NC1=CC=CCC(N)C1)c(O)n2CC(C)C
InChIInChI=1S/C21H27N5OS/c1-13(2)12-26-18-9-8-14(3)10-17(18)19(20(26)27)24-25-21(28)23-16-7-5-4-6-15(22)11-16/h4-5,7-10,13,15,27H,6,11-12,22H2,1-3H3,(H,23,28)/b25-24+
InChIKeyUGXOEYVVHYKUKH-OCOZRVBESA-N
XLogP4.83
TPSA87.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea?
The IUPAC name of 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea (CID 156828497) is 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea.
What is the SMILES notation for 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea?
The canonical SMILES for 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea is Cc1ccc2c(c1)c(/N=N/C(=S)NC1=CC=CCC(N)C1)c(O)n2CC(C)C.
What is the InChIKey of 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea?
The InChIKey is UGXOEYVVHYKUKH-OCOZRVBESA-N. The full InChI is InChI=1S/C21H27N5OS/c1-13(2)12-26-18-9-8-14(3)10-17(18)19(20(26)27)24-25-21(28)23-16-7-5-4-6-15(22)11-16/h4-5,7-10,13,15,27H,6,11-12,22H2,1-3H3,(H,23,28)/b25-24+.
What are the key properties of 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea?
1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea has a molecular weight of 397.55 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminocyclohepta-1,3-dien-1-yl)-3-[2-hydroxy-5-methyl-1-(2-methylpropyl)indol-3-yl]iminothiourea is sourced from PubChem (CID 156828497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).