[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea

C9H14N4O2S — CID 50915210

IUPAC[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea
SMILESCc1ncc(CO)c(CNNC(N)=S)c1O
InChIInChI=1S/C9H14N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2,12,14-15H,3-4H2,1H3,(H3,10,13,16)
InChIKeyRTBOPWDPYCJSKX-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.57
Rot. Bonds4

About [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea

[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea (PubChem CID 50915210) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea.

Molecular Properties

Compound Name[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea
PubChem CID50915210
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea
SMILESCc1ncc(CO)c(CNNC(N)=S)c1O
InChIInChI=1S/C9H14N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2,12,14-15H,3-4H2,1H3,(H3,10,13,16)
InChIKeyRTBOPWDPYCJSKX-UHFFFAOYSA-N
XLogP-0.57
TPSA103.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea?
The IUPAC name of [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea (CID 50915210) is [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea.
What is the SMILES notation for [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea?
The canonical SMILES for [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea is Cc1ncc(CO)c(CNNC(N)=S)c1O.
What is the InChIKey of [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea?
The InChIKey is RTBOPWDPYCJSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2,12,14-15H,3-4H2,1H3,(H3,10,13,16).
What are the key properties of [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea?
[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea has a molecular weight of 242.30 g/mol, XLogP of -0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]thiourea is sourced from PubChem (CID 50915210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).