(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid

C10H11ClN4O3S2 — CID 87165908

IUPAC(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid
SMILESCCC(=S)N(C(=O)O)C(=S)Nc1nc(Cl)ncc1OC
InChIInChI=1S/C10H11ClN4O3S2/c1-3-6(19)15(10(16)17)9(20)14-7-5(18-2)4-12-8(11)13-7/h4H,3H2,1-2H3,(H,16,17)(H,12,13,14,20)
InChIKeyKCCOTRNWQBIIET-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.55
Rot. Bonds3

About (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid

(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid (PubChem CID 87165908) has the molecular formula C10H11ClN4O3S2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid.

Molecular Properties

Compound Name(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid
PubChem CID87165908
Molecular FormulaC10H11ClN4O3S2
Molecular Weight334.81 g/mol
Exact Mass334.00
IUPAC Name(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid
SMILESCCC(=S)N(C(=O)O)C(=S)Nc1nc(Cl)ncc1OC
InChIInChI=1S/C10H11ClN4O3S2/c1-3-6(19)15(10(16)17)9(20)14-7-5(18-2)4-12-8(11)13-7/h4H,3H2,1-2H3,(H,16,17)(H,12,13,14,20)
InChIKeyKCCOTRNWQBIIET-UHFFFAOYSA-N
XLogP2.55
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid?
The IUPAC name of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid (CID 87165908) is (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid.
What is the SMILES notation for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid?
The canonical SMILES for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid is CCC(=S)N(C(=O)O)C(=S)Nc1nc(Cl)ncc1OC.
What is the InChIKey of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid?
The InChIKey is KCCOTRNWQBIIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3S2/c1-3-6(19)15(10(16)17)9(20)14-7-5(18-2)4-12-8(11)13-7/h4H,3H2,1-2H3,(H,16,17)(H,12,13,14,20).
What are the key properties of (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid?
(2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid has a molecular weight of 334.81 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxypyrimidin-4-yl)carbamothioyl-propanethioylcarbamic acid is sourced from PubChem (CID 87165908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).