1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea

C13H23N7OS — CID 3088605

IUPAC1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C13H23N7OS/c1-8(2)17-12(21)16-4-6-20-5-3-9-10(7-20)22-13(18-9)19-11(14)15/h8H,3-7H2,1-2H3,(H2,16,17,21)(H4,14,15,18,19)
InChIKeyIMVWSNKQMHWFDU-UHFFFAOYSA-N
MW325.44 g/mol
LogP0.11
Rot. Bonds5

About 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea

1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (PubChem CID 3088605) has the molecular formula C13H23N7OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
PubChem CID3088605
Molecular FormulaC13H23N7OS
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC Name1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN1CCc2nc(N=C(N)N)sc2C1
InChIInChI=1S/C13H23N7OS/c1-8(2)17-12(21)16-4-6-20-5-3-9-10(7-20)22-13(18-9)19-11(14)15/h8H,3-7H2,1-2H3,(H2,16,17,21)(H4,14,15,18,19)
InChIKeyIMVWSNKQMHWFDU-UHFFFAOYSA-N
XLogP0.11
TPSA121.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea (CID 3088605) is 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN1CCc2nc(N=C(N)N)sc2C1.
What is the InChIKey of 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?
The InChIKey is IMVWSNKQMHWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7OS/c1-8(2)17-12(21)16-4-6-20-5-3-9-10(7-20)22-13(18-9)19-11(14)15/h8H,3-7H2,1-2H3,(H2,16,17,21)(H4,14,15,18,19).
What are the key properties of 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea?
1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 325.44 g/mol, XLogP of 0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diaminomethylideneamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 3088605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).