1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea

C12H12N4OS — CID 91527132

IUPAC1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea
SMILESC=C=CNC(=S)NNc1c(O)[nH]c2ccccc12
InChIInChI=1S/C12H12N4OS/c1-2-7-13-12(18)16-15-10-8-5-3-4-6-9(8)14-11(10)17/h3-7,14-15,17H,1H2,(H2,13,16,18)
InChIKeyVAHBEIHFSYMTEL-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.96
Rot. Bonds3

About 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea

1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea (PubChem CID 91527132) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea
PubChem CID91527132
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea
SMILESC=C=CNC(=S)NNc1c(O)[nH]c2ccccc12
InChIInChI=1S/C12H12N4OS/c1-2-7-13-12(18)16-15-10-8-5-3-4-6-9(8)14-11(10)17/h3-7,14-15,17H,1H2,(H2,13,16,18)
InChIKeyVAHBEIHFSYMTEL-UHFFFAOYSA-N
XLogP1.96
TPSA72.11 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea (CID 91527132) is 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea is C=C=CNC(=S)NNc1c(O)[nH]c2ccccc12.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea?
The InChIKey is VAHBEIHFSYMTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-2-7-13-12(18)16-15-10-8-5-3-4-6-9(8)14-11(10)17/h3-7,14-15,17H,1H2,(H2,13,16,18).
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea?
1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea has a molecular weight of 260.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea is sourced from PubChem (CID 91527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).