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

C10H16N4OS — CID 2727513

IUPAC1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea
SMILESN#CCC(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C10H16N4OS/c11-7-6-9(15)13-14-10(16)12-8-4-2-1-3-5-8/h8H,1-6H2,(H,13,15)(H2,12,14,16)
InChIKeyMUPBSNIPOIWRTQ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.73
Rot. Bonds2

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

1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea (PubChem CID 2727513) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea
PubChem CID2727513
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC Name1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea
SMILESN#CCC(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C10H16N4OS/c11-7-6-9(15)13-14-10(16)12-8-4-2-1-3-5-8/h8H,1-6H2,(H,13,15)(H2,12,14,16)
InChIKeyMUPBSNIPOIWRTQ-UHFFFAOYSA-N
XLogP0.73
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.73
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-cyclohexylthiourea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea (CID 2727513) is 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea is N#CCC(=O)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea?
The InChIKey is MUPBSNIPOIWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c11-7-6-9(15)13-14-10(16)12-8-4-2-1-3-5-8/h8H,1-6H2,(H,13,15)(H2,12,14,16).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea?
1-[(2-cyanoacetyl)amino]-3-cyclohexylthiourea has a molecular weight of 240.33 g/mol, XLogP of 0.73, 2 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-cyclohexylthiourea is sourced from PubChem (CID 2727513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).