1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

C12H15N5OS2 — CID 7423829

IUPAC1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCc1csc(SCCCNC(=O)Nc2ncccn2)n1
InChIInChI=1S/C12H15N5OS2/c1-9-8-20-12(16-9)19-7-3-6-15-11(18)17-10-13-4-2-5-14-10/h2,4-5,8H,3,6-7H2,1H3,(H2,13,14,15,17,18)
InChIKeyWMUJKQRXLCSRQE-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.55
Rot. Bonds6

About 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (PubChem CID 7423829) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
PubChem CID7423829
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCc1csc(SCCCNC(=O)Nc2ncccn2)n1
InChIInChI=1S/C12H15N5OS2/c1-9-8-20-12(16-9)19-7-3-6-15-11(18)17-10-13-4-2-5-14-10/h2,4-5,8H,3,6-7H2,1H3,(H2,13,14,15,17,18)
InChIKeyWMUJKQRXLCSRQE-UHFFFAOYSA-N
XLogP2.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49778112
4-(1-aminoethyl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49791397
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827576
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827799
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 45831052
4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]piperazine-1-carboxamide
CID 45832120
N-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]acetamide
CID 47053761
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51084056
N-[2-(pyrimidin-2-ylamino)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 51084882
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 53502407
2-[Propan-2-yl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 53525087
N-[4-(aminomethyl)-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 56649217

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (CID 7423829) is 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is Cc1csc(SCCCNC(=O)Nc2ncccn2)n1.
What is the InChIKey of 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The InChIKey is WMUJKQRXLCSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-9-8-20-12(16-9)19-7-3-6-15-11(18)17-10-13-4-2-5-14-10/h2,4-5,8H,3,6-7H2,1H3,(H2,13,14,15,17,18).
What are the key properties of 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea has a molecular weight of 309.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 7423829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).