1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea

C10H14ClN5OS2 — CID 24672599

IUPAC1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1
InChIInChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18)
InChIKeyNWASXACOILJVFJ-UHFFFAOYSA-N
MW319.84 g/mol
LogP1.37
Rot. Bonds3

About 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea

1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea (PubChem CID 24672599) has the molecular formula C10H14ClN5OS2 and a molecular weight of 319.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
PubChem CID24672599
Molecular FormulaC10H14ClN5OS2
Molecular Weight319.84 g/mol
Exact Mass319.03
IUPAC Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1
InChIInChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18)
InChIKeyNWASXACOILJVFJ-UHFFFAOYSA-N
XLogP1.37
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 51.37
H-Bond Donors ≤ 53
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'}

Analyze 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea (CID 24672599) is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea is CSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1.
What is the InChIKey of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The InChIKey is NWASXACOILJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18).
What are the key properties of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea has a molecular weight of 319.84 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 24672599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).