1-[(2-cyanoacetyl)amino]-3-methylthiourea

C5H8N4OS — CID 5148233

IUPAC1-[(2-cyanoacetyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC#N
InChIInChI=1S/C5H8N4OS/c1-7-5(11)9-8-4(10)2-3-6/h2H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyAYTCXPXTSRDBKA-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.97
Rot. Bonds1

About 1-[(2-cyanoacetyl)amino]-3-methylthiourea

1-[(2-cyanoacetyl)amino]-3-methylthiourea (PubChem CID 5148233) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-methylthiourea
PubChem CID5148233
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name1-[(2-cyanoacetyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC#N
InChIInChI=1S/C5H8N4OS/c1-7-5(11)9-8-4(10)2-3-6/h2H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyAYTCXPXTSRDBKA-UHFFFAOYSA-N
XLogP-0.97
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
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-cyanoacetyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-methylthiourea (CID 5148233) is 1-[(2-cyanoacetyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)CC#N.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-methylthiourea?
The InChIKey is AYTCXPXTSRDBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c1-7-5(11)9-8-4(10)2-3-6/h2H2,1H3,(H,8,10)(H2,7,9,11).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-methylthiourea?
1-[(2-cyanoacetyl)amino]-3-methylthiourea has a molecular weight of 172.21 g/mol, XLogP of -0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-3-methylthiourea is sourced from PubChem (CID 5148233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).