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

C17H22ClN7OS — CID 54582444

IUPAC1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H22ClN7OS/c1-17(2,3)25-15(26)22-10-4-6-11(7-5-10)23-16(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H2,21,23,27)(H2,22,25,26)
InChIKeyVIIGGPVWUFWOHP-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.12
Rot. Bonds4

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

1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea (PubChem CID 54582444) has the molecular formula C17H22ClN7OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
PubChem CID54582444
Molecular FormulaC17H22ClN7OS
Molecular Weight407.93 g/mol
Exact Mass407.13
IUPAC Name1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIInChI=1S/C17H22ClN7OS/c1-17(2,3)25-15(26)22-10-4-6-11(7-5-10)23-16(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H2,21,23,27)(H2,22,25,26)
InChIKeyVIIGGPVWUFWOHP-UHFFFAOYSA-N
XLogP3.12
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.12
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-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The IUPAC name of 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea (CID 54582444) is 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1.
What is the InChIKey of 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
The InChIKey is VIIGGPVWUFWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7OS/c1-17(2,3)25-15(26)22-10-4-6-11(7-5-10)23-16(27)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H2,21,23,27)(H2,22,25,26).
What are the key properties of 1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea?
1-[4-[(3-amino-6-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea has a molecular weight of 407.93 g/mol, XLogP of 3.12, 4 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-chloropyrazin-2-yl)methylcarbamothioylamino]phenyl]-3-tert-butylurea is sourced from PubChem (CID 54582444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).