1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea

C20H27N7OS — CID 54587331

IUPAC1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIInChI=1S/C20H27N7OS/c1-20(2,3)27-18(28)24-13-6-8-14(9-7-13)25-19(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H2,23,25,29)(H2,24,27,28)
InChIKeyAJXBTVULLQQKKY-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea

1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea (PubChem CID 54587331) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
PubChem CID54587331
Molecular FormulaC20H27N7OS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Name1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1
InChIInChI=1S/C20H27N7OS/c1-20(2,3)27-18(28)24-13-6-8-14(9-7-13)25-19(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H2,23,25,29)(H2,24,27,28)
InChIKeyAJXBTVULLQQKKY-UHFFFAOYSA-N
XLogP3.34
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea (CID 54587331) is 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(C3CC3)cnc2N)cc1.
What is the InChIKey of 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The InChIKey is AJXBTVULLQQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-20(2,3)27-18(28)24-13-6-8-14(9-7-13)25-19(29)23-11-16-17(21)22-10-15(26-16)12-4-5-12/h6-10,12H,4-5,11H2,1-3H3,(H2,21,22)(H2,23,25,29)(H2,24,27,28).
What are the key properties of 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea has a molecular weight of 413.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-6-cyclopropylpyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea is sourced from PubChem (CID 54587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).