1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

C19H20N4OS — CID 5226108

IUPAC1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCCCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H20N4OS/c1-2-3-6-13-9-11-14(12-10-13)20-19(25)23-22-17-15-7-4-5-8-16(15)21-18(17)24/h4-5,7-12,21,24H,2-3,6H2,1H3,(H,20,25)/b23-22+
InChIKeyQVRIHHUWNZCIPZ-GHVJWSGMSA-N
MW352.46 g/mol
LogP5.70
Rot. Bonds5

About 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 5226108) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID5226108
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCCCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H20N4OS/c1-2-3-6-13-9-11-14(12-10-13)20-19(25)23-22-17-15-7-4-5-8-16(15)21-18(17)24/h4-5,7-12,21,24H,2-3,6H2,1H3,(H,20,25)/b23-22+
InChIKeyQVRIHHUWNZCIPZ-GHVJWSGMSA-N
XLogP5.70
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
CID 135620460
2-hexoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 578620
4-[[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]amino]benzoic acid
CID 3538856
2-ethoxy-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135802167
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
4-[(4-chlorobenzoyl)amino]-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 4182686
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
CID 139083842
1-(3,4-difluorophenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]urea
CID 169273498

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 5226108) is 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is CCCCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is QVRIHHUWNZCIPZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-2-3-6-13-9-11-14(12-10-13)20-19(25)23-22-17-15-7-4-5-8-16(15)21-18(17)24/h4-5,7-12,21,24H,2-3,6H2,1H3,(H,20,25)/b23-22+.
What are the key properties of 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 352.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 5226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).