1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea

C7H10ClN5OS — CID 1233747

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C7H10ClN5OS/c1-9-7(15)11-10-6(14)5-4(8)3-13(2)12-5/h3H,1-2H3,(H,10,14)(H2,9,11,15)
InChIKeyMAIOKEVTXFVBAA-UHFFFAOYSA-N
MW247.71 g/mol
LogP-0.19
Rot. Bonds1

About 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea (PubChem CID 1233747) has the molecular formula C7H10ClN5OS and a molecular weight of 247.71 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
PubChem CID1233747
Molecular FormulaC7H10ClN5OS
Molecular Weight247.71 g/mol
Exact Mass247.03
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C7H10ClN5OS/c1-9-7(15)11-10-6(14)5-4(8)3-13(2)12-5/h3H,1-2H3,(H,10,14)(H2,9,11,15)
InChIKeyMAIOKEVTXFVBAA-UHFFFAOYSA-N
XLogP-0.19
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea (CID 1233747) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1nn(C)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The InChIKey is MAIOKEVTXFVBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5OS/c1-9-7(15)11-10-6(14)5-4(8)3-13(2)12-5/h3H,1-2H3,(H,10,14)(H2,9,11,15).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea has a molecular weight of 247.71 g/mol, XLogP of -0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 1233747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).