N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C15H19N5O3S2 — CID 16580464

IUPACN-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1)C1CC1
InChIInChI=1S/C15H19N5O3S2/c1-4-11(21)20(9-5-6-9)13-16-17-14(25-13)24-8-10-7-12(22)19(3)15(23)18(10)2/h7,9H,4-6,8H2,1-3H3
InChIKeyRMGJIKNKBNQNAV-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.13
Rot. Bonds6

About N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 16580464) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID16580464
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC NameN-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1)C1CC1
InChIInChI=1S/C15H19N5O3S2/c1-4-11(21)20(9-5-6-9)13-16-17-14(25-13)24-8-10-7-12(22)19(3)15(23)18(10)2/h7,9H,4-6,8H2,1-3H3
InChIKeyRMGJIKNKBNQNAV-UHFFFAOYSA-N
XLogP1.13
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 16580464) is N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is RMGJIKNKBNQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c1-4-11(21)20(9-5-6-9)13-16-17-14(25-13)24-8-10-7-12(22)19(3)15(23)18(10)2/h7,9H,4-6,8H2,1-3H3.
What are the key properties of N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 381.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 16580464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).